1-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 779384
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(CC(C(=O)NC(c2cc(c(cc2)OC)OC)(C)C)CCC1=O)C1CC1
• Canonical SMILES: COc1cc(ccc1OC)C(NC(=O)C1CCC(=O)N(C1)C1CC1)(C)C
• InChI: InChI=1S/C20H28N2O4/c1-20(2,14-6-9-16(25-3)17(11-14)26-4)21-19(24)13-5-10-18(23)22(12-13)15-7-8-15/h6,9,11,13,15H,5,7-8,10,12H2,1-4H3,(H,21,24)
• InChIKey: CCJZPDXBJIXOOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[1-(3,4-dimethoxyphenyl)-1-methylethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.976968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4558674
• LogD (pH = 7.4): 1.4558675
• Log P: 1.4558676
• 摩尔折射率: 98.3676 cm^3
• 极化性: 38.4349 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.86
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4