1-cycloheptyl-N-methyl-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 425178
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(CC(C(=O)N(Cc2ccc(cc2)C)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)C1CCC(=O)N(C1)C1CCCCCC1)C
• InChI: InChI=1S/C22H32N2O2/c1-17-9-11-18(12-10-17)15-23(2)22(26)19-13-14-21(25)24(16-19)20-7-5-3-4-6-8-20/h9-12,19-20H,3-8,13-16H2,1-2H3
• InChIKey: NDCIXJQXDASHMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5894303
• LogD (pH = 7.4): 3.5894306
• Log P: 3.5894306
• 摩尔折射率: 104.7261 cm^3
• 极化性: 40.673466 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 4.15
• LOG S: -4.3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4