N-[(3-chlorophenyl)methyl]-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase ID: 317260
• Molecular Formular: C22H30ClN3O2
• Molecular Mass: 403.9455
• Monoisotopic Mass: 403.2026549
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cc(Cl)ccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1cccc(c1)Cl
• InChI: InChI=1S/C22H30ClN3O2/c23-19-5-1-3-16(13-19)14-24-21(27)18-4-2-10-26(15-18)20-8-11-25(12-9-20)22(28)17-6-7-17/h1,3,5,13,17-18,20H,2,4,6-12,14-15H2,(H,24,27)
• InChIKey: SPYWYYBLZKFCTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• Synonyms: N-(3-chlorobenzyl)-1'-(cyclopropylcarbonyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.864791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1926454
• LogD (pH = 7.4): 0.07536415
• Log P: 2.1979356
• Molar Refractivity: 111.4738 cm^3
• Polarizability: 43.416878 Å^3
• Polar Surface Area: 52.65 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: 1.54
• LOG S: -3.8
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5