1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(3-methylphenyl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 762405
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3cc(ccc3)C)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCc1cccc(c1)C
• InChI: InChI=1S/C24H35N3O2/c1-18-4-2-5-19(16-18)9-12-25-23(28)21-6-3-13-27(17-21)22-10-14-26(15-11-22)24(29)20-7-8-20/h2,4-5,16,20-22H,3,6-15,17H2,1H3,(H,25,28)
• InChIKey: LGPPIFPZKUFEKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(3-methylphenyl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(3-methylphenyl)ethyl]piperidine-3-carboxamide
• Synonyms: 1'-(cyclopropylcarbonyl)-N-[2-(3-methylphenyl)ethyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.882628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99301267
• LogD (pH = 7.4): 0.28009936
• Log P: 2.3959734
• Molar Refractivity: 116.4652 cm^3
• Polarizability: 45.156765 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -4.31
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6