1-cyclopropyl-N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 753742
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(CC(C(=O)N(CCCOc2c(cccc2C)C)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)N(CCCOc1c(C)cccc1C)C
• InChI: InChI=1S/C21H30N2O3/c1-15-6-4-7-16(2)20(15)26-13-5-12-22(3)21(25)17-8-11-19(24)23(14-17)18-9-10-18/h4,6-7,17-18H,5,8-14H2,1-3H3
• InChIKey: WMTRVDWHJRGTCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-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): 2.3041131
• LogD (pH = 7.4): 2.3041136
• Log P: 2.3041136
• 摩尔折射率: 102.1683 cm^3
• 极化性: 39.43732 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.86
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7