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

• ChemBase编号: 393303
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: N1(CC(C(=O)N(CC2CCOCC2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: CN(C(=O)C1CCC(=O)N(C1)C1CCCCCC1)CC1CCOCC1
• InChI: InChI=1S/C20H34N2O3/c1-21(14-16-10-12-25-13-11-16)20(24)17-8-9-19(23)22(15-17)18-6-4-2-3-5-7-18/h16-18H,2-15H2,1H3
• InChIKey: ZAUGNDRZYUQJJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7733221
• LogD (pH = 7.4): 1.7733229
• Log P: 1.7733229
• 摩尔折射率: 98.3658 cm^3
• 极化性: 38.495754 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.56
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4