1-cycloheptyl-N-methyl-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 362706
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(CC(C(=O)N(CCOc2ccccc2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)N(CCOc1ccccc1)C
• InChI: InChI=1S/C22H32N2O3/c1-23(15-16-27-20-11-7-4-8-12-20)22(26)18-13-14-21(25)24(17-18)19-9-5-2-3-6-10-19/h4,7-8,11-12,18-19H,2-3,5-6,9-10,13-17H2,1H3
• InChIKey: DXUUSTVXLBODTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-methyl-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-methyl-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-methyl-6-oxo-N-(2-phenoxyethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9955852
• LogD (pH = 7.4): 2.9955857
• Log P: 2.9955857
• 摩尔折射率: 105.6245 cm^3
• 极化性: 41.429573 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -3.64
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6