1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-[2-(pyrrolidin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 736327
• Molecular Formular: C23H37N5O
• Molecular Mass: 399.57278
• Monoisotopic Mass: 399.29981083
• SMILES: N1(CC(C(=O)NCCN2CCCC2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCN1CCCC1
• InChI: InChI=1S/C23H37N5O/c29-23(25-10-16-26-11-1-2-12-26)21-6-4-13-28(19-21)22-7-14-27(15-8-22)18-20-5-3-9-24-17-20/h3,5,9,17,21-22H,1-2,4,6-8,10-16,18-19H2,(H,25,29)
• InChIKey: QUGRCJWDSLCCAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-[2-(pyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-[2-(pyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
• Synonyms: 1'-(pyridin-3-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.011732
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.6149135
• LogD (pH = 7.4): -2.9892638
• Log P: 0.7939698
• Molar Refractivity: 118.4018 cm^3
• Polarizability: 46.183357 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -1.45
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 7