1-cyclopropyl-6-oxo-N-[(1-phenylcyclopentyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 694011
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(CC(C(=O)NCC2(c3ccccc3)CCCC2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C21H28N2O2/c24-19-11-8-16(14-23(19)18-9-10-18)20(25)22-15-21(12-4-5-13-21)17-6-2-1-3-7-17/h1-3,6-7,16,18H,4-5,8-15H2,(H,22,25)
• InChIKey: LQDYVLAWWJLGJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-6-oxo-N-[(1-phenylcyclopentyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-6-oxo-N-[(1-phenylcyclopentyl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclopropyl-6-oxo-N-[(1-phenylcyclopentyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.850333
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5311046
• LogD (pH = 7.4): 2.5311048
• Log P: 2.5311048
• 摩尔折射率: 97.4087 cm^3
• 极化性: 38.17976 Å^3
• 极化表面积: 49.41 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: 2.96
• LOG S: -3.6
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5