1-[2-(4-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-6-oxo-N-propylpiperidine-3-carboxamide

• ChemBase编号: 492266
• 分子式: C21H29ClN2O2
• 平均质量: 376.92016
• 单一同位素质量: 376.19175586
• SMILES: N1(C(=O)CCC(C(=O)N(CC2CC2)CCC)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: CCCN(C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)CC1CC1
• InChI: InChI=1S/C21H29ClN2O2/c1-2-12-24(14-17-3-4-17)21(26)18-7-10-20(25)23(15-18)13-11-16-5-8-19(22)9-6-16/h5-6,8-9,17-18H,2-4,7,10-15H2,1H3
• InChIKey: NSFRQSDWBQTMFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-6-oxo-N-propylpiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-6-oxo-N-propylpiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-6-oxo-N-propyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3847811
• LogD (pH = 7.4): 3.3847835
• Log P: 3.3847835
• 摩尔折射率: 104.8441 cm^3
• 极化性: 40.77535 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.03
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8