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

• ChemBase编号: 579874
• 分子式: C21H36N2O3
• 平均质量: 364.52214
• 单一同位素质量: 364.27259302
• SMILES: N1(CC(C(=O)N(CCC2CCOCC2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: CN(C(=O)C1CCC(=O)N(C1)C1CCCCCC1)CCC1CCOCC1
• InChI: InChI=1S/C21H36N2O3/c1-22(13-10-17-11-14-26-15-12-17)21(25)18-8-9-20(24)23(16-18)19-6-4-2-3-5-7-19/h17-19H,2-16H2,1H3
• InChIKey: IMVSNRMVRNBTCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1399374
• LogD (pH = 7.4): 2.1399379
• Log P: 2.1399379
• 摩尔折射率: 103.0438 cm^3
• 极化性: 40.334568 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.92
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5