N-[(4-chlorophenyl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 343709
• 分子式: C16H19ClN2O2
• 平均质量: 306.78726
• 单一同位素质量: 306.11350554
• SMILES: N1(CC(C(=O)NCc2ccc(Cl)cc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H19ClN2O2/c17-13-4-1-11(2-5-13)9-18-16(21)12-3-8-15(20)19(10-12)14-6-7-14/h1-2,4-5,12,14H,3,6-10H2,(H,18,21)
• InChIKey: YYVFECGNFUZLSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide
• 别名: N-(4-chlorobenzyl)-1-cyclopropyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.728487
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6781031
• LogD (pH = 7.4): 1.6781032
• Log P: 1.6781032
• 摩尔折射率: 81.189 cm^3
• 极化性: 31.586796 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.02
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4