1-{1-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 684168
• Molecular Formular: C25H35N5O
• Molecular Mass: 421.5783
• Monoisotopic Mass: 421.28416077
• SMILES: N1(C(Cc2ncccc2)C)CCC(N2CCC(C(=O)NCc3ncccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(Cc1ccccn1)C)NCc1ccccn1
• InChI: InChI=1S/C25H35N5O/c1-20(18-22-6-2-4-12-26-22)29-16-10-24(11-17-29)30-14-8-21(9-15-30)25(31)28-19-23-7-3-5-13-27-23/h2-7,12-13,20-21,24H,8-11,14-19H2,1H3,(H,28,31)
• InChIKey: PGIYQEKYBXSAAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{1-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-[1-methyl-2-(2-pyridinyl)ethyl]-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5966678
• LogD (pH = 7.4): -1.0826023
• Log P: 1.5369526
• Molar Refractivity: 123.5252 cm^3
• Polarizability: 48.483006 Å^3
• Polar Surface Area: 61.36 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: 0.39
• LOG S: -3.02
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7