N-cyclopropyl-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 519738
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: C(=O)(c1c(c(ccc1)C)C)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccc(c1C)C)NC1CC1
• InChI: InChI=1S/C23H33N3O2/c1-16-5-3-7-21(17(16)2)23(28)25-13-10-20(11-14-25)26-12-4-6-18(15-26)22(27)24-19-8-9-19/h3,5,7,18-20H,4,6,8-15H2,1-2H3,(H,24,27)
• InChIKey: WRLLAVOJISBSBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-(2,3-dimethylbenzoyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.625797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.93239564
• LogD (pH = 7.4): 0.39962363
• Log P: 2.4362032
• Molar Refractivity: 112.6213 cm^3
• Polarizability: 43.019432 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -3.35
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4