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

• ChemBase ID: 544189
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CC1CC1)NCc1cccnc1
• InChI: InChI=1S/C21H32N4O/c26-21(23-14-18-3-1-9-22-13-18)19-4-2-10-25(16-19)20-7-11-24(12-8-20)15-17-5-6-17/h1,3,9,13,17,19-20H,2,4-8,10-12,14-16H2,(H,23,26)
• InChIKey: DTLZGYBKCCKNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4812765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.61062
• LogD (pH = 7.4): -2.1407652
• Log P: 1.1501051
• Molar Refractivity: 104.7837 cm^3
• Polarizability: 40.97063 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.16
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6