1-cyclopropanecarbonyl-N-[phenyl(pyridin-4-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 866235
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N(C(=O)C1CCN(C(=O)C2CC2)CC1)C(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c26-21(18-10-14-25(15-11-18)22(27)19-6-7-19)24-20(16-4-2-1-3-5-16)17-8-12-23-13-9-17/h1-5,8-9,12-13,18-20H,6-7,10-11,14-15H2,(H,24,26)
• InChIKey: PJQPCNQHBWVFDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-N-[phenyl(pyridin-4-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclopropanecarbonyl-N-[phenyl(pyridin-4-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclopropylcarbonyl)-N-[phenyl(4-pyridinyl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1479645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8714601
• LogD (pH = 7.4): 1.9761816
• Log P: 1.977745
• Molar Refractivity: 103.4978 cm^3
• Polarizability: 40.23113 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.36
• LOG S: -1.71
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5