ethyl 1-{3-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-6-(thiophen-2-yl)pyridin-2-yl}piperidine-3-carboxylate

• ChemBase ID: 391283
• Molecular Formular: C32H38N4O3S
• Molecular Mass: 558.73412
• Monoisotopic Mass: 558.2664621
• SMILES: c1(c(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)ccc(n1)c1sccc1)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc(ccc1C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2)c1cccs1
• InChI: InChI=1S/C32H38N4O3S/c1-2-39-32(38)25-9-5-16-36(22-25)30-27(11-12-28(33-30)29-10-6-20-40-29)31(37)34-18-14-26(15-19-34)35-17-13-23-7-3-4-8-24(23)21-35/h3-4,6-8,10-12,20,25-26H,2,5,9,13-19,21-22H2,1H3
• InChIKey: KJFZOOOMEPLGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{3-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-6-(thiophen-2-yl)pyridin-2-yl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-6-(thiophen-2-yl)pyridin-2-yl}piperidine-3-carboxylate
• Synonyms: ethyl 1-[3-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-6-(2-thienyl)-2-pyridinyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9413545
• LogD (pH = 7.4): 3.5835369
• Log P: 5.0891786
• Molar Refractivity: 160.288 cm^3
• Polarizability: 62.10127 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.61
• LOG S: -7.3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5