1-cyclopentanecarbonyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 748152
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCc2cc(N3CCCC3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C23H33N3O2/c27-22(19-10-14-26(15-11-19)23(28)20-7-1-2-8-20)24-17-18-6-5-9-21(16-18)25-12-3-4-13-25/h5-6,9,16,19-20H,1-4,7-8,10-15,17H2,(H,24,27)
• InChIKey: ITPVPVLBYMNAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[3-(1-pyrrolidinyl)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.80101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7207377
• LogD (pH = 7.4): 2.8128455
• Log P: 2.8141558
• 摩尔折射率: 112.5435 cm^3
• 极化性: 43.00067 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.07
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5