1-cycloheptyl-N-[2-(2-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 772063
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(CC(C(=O)NCCc2c(OC)cccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C22H32N2O3/c1-27-20-11-7-6-8-17(20)14-15-23-22(26)18-12-13-21(25)24(16-18)19-9-4-2-3-5-10-19/h6-8,11,18-19H,2-5,9-10,12-16H2,1H3,(H,23,26)
• InChIKey: IZJFEFMCXLWQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[2-(2-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[2-(2-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[2-(2-methoxyphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Log P: 2.983323
• 摩尔折射率: 106.0064 cm^3
• 极化性: 41.42704 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.774123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9833229
• LogD (pH = 7.4): 2.983323

Provided by Chembridge

• Log P: 3.56
• LOG S: -4.49
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1