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

• ChemBase ID: 491102
• Molecular Formular: C23H37N5O
• Molecular Mass: 399.57278
• Monoisotopic Mass: 399.29981083
• SMILES: N1(CC(C(=O)NCC2CCNCC2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCC1CCNCC1
• InChI: InChI=1S/C23H37N5O/c29-23(26-16-19-3-9-24-10-4-19)21-2-1-13-28(18-21)22-7-14-27(15-8-22)17-20-5-11-25-12-6-20/h5-6,11-12,19,21-22,24H,1-4,7-10,13-18H2,(H,26,29)
• InChIKey: ZNDXMRDFNJELOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.065697
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -7.4193387
• LogD (pH = 7.4): -4.824776
• Log P: 0.4738868
• Molar Refractivity: 117.8161 cm^3
• Polarizability: 46.183098 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.6
• LOG S: -1.32
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 6