1-cycloheptyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 359965
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(CC(C(=O)N(CCOc2ccc(cc2)C)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)C1CCC(=O)N(C1)C1CCCCCC1)C
• InChI: InChI=1S/C23H34N2O3/c1-18-9-12-21(13-10-18)28-16-15-24(2)23(27)19-11-14-22(26)25(17-19)20-7-5-3-4-6-8-20/h9-10,12-13,19-20H,3-8,11,14-17H2,1-2H3
• InChIKey: WLAMTGYBENANKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5090067
• LogD (pH = 7.4): 3.5090072
• Log P: 3.5090072
• 摩尔折射率: 110.6657 cm^3
• 极化性: 43.193035 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: 4.78
• LOG S: -4.18
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6