1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase ID: 728186
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3c(OC)cccc3)CCC2)CC1)C1CC1
• Canonical SMILES: COc1ccccc1CNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H33N3O3/c1-29-21-7-3-2-5-18(21)15-24-22(27)19-6-4-12-26(16-19)20-10-13-25(14-11-20)23(28)17-8-9-17/h2-3,5,7,17,19-20H,4,6,8-16H2,1H3,(H,24,27)
• InChIKey: IHABJRSFVNWUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.433083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9500508
• LogD (pH = 7.4): -0.6684318
• Log P: 1.4362196
• Molar Refractivity: 113.1322 cm^3
• Polarizability: 44.066475 Å^3
• Polar Surface Area: 61.88 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: 1.67
• LOG S: -3.54
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6