1-cycloheptyl-N-methyl-N-(oxan-4-yl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 760931
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1(CC(C(=O)N(C2CCOCC2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: CN(C(=O)C1CCC(=O)N(C1)C1CCCCCC1)C1CCOCC1
• InChI: InChI=1S/C19H32N2O3/c1-20(16-10-12-24-13-11-16)19(23)15-8-9-18(22)21(14-15)17-6-4-2-3-5-7-17/h15-17H,2-14H2,1H3
• InChIKey: LZMZIHXWZNPRKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3127208
• LogD (pH = 7.4): 1.3127222
• Log P: 1.3127222
• 摩尔折射率: 93.5478 cm^3
• 极化性: 36.657654 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.02
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3