methyl 6-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}pyridine-3-carboxylate

• ChemBase ID: 453541
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: N1(C(=O)c2ncc(C(=O)OC)cc2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1ccc(cn1)C(=O)OC)Cc1ccncc1
• InChI: InChI=1S/C21H26N4O3/c1-3-24(14-16-8-10-22-11-9-16)18-5-4-12-25(15-18)20(26)19-7-6-17(13-23-19)21(27)28-2/h6-11,13,18H,3-5,12,14-15H2,1-2H3
• InChIKey: XZSADMSGTZNWSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}pyridine-3-carboxylate
• Synonyms: methyl 6-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}carbonyl)nicotinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0966223
• LogD (pH = 7.4): 0.6531034
• Log P: 1.7907108
• Molar Refractivity: 106.8608 cm^3
• Polarizability: 40.921062 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.52
• LOG S: -2.23
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5