ethyl 4-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase ID: 489650
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(C2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H33N3O2/c1-2-27-22(26)23-14-10-20(11-15-23)24-12-5-8-21(17-24)25-13-9-18-6-3-4-7-19(18)16-25/h3-4,6-7,20-21H,2,5,8-17H2,1H3
• InChIKey: YRYKSTJOCFLCAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]piperidine-1-carboxylate
• Synonyms: ethyl 3-(3,4-dihydro-2(1H)-isoquinolinyl)-1,4'-bipiperidine-1'-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.75965834
• LogD (pH = 7.4): 0.6255353
• Log P: 2.6685398
• Molar Refractivity: 109.2351 cm^3
• Polarizability: 42.482002 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.42
• LOG S: -3.49
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 2