N-(2,4-dimethoxyphenyl)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carboxamide

• ChemBase编号: 448426
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: C(=O)(N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)N1CCCC(C1)C(=O)c1ccc(cc1C)OC
• InChI: InChI=1S/C23H28N2O5/c1-15-12-17(28-2)7-9-19(15)22(26)16-6-5-11-25(14-16)23(27)24-20-10-8-18(29-3)13-21(20)30-4/h7-10,12-13,16H,5-6,11,14H2,1-4H3,(H,24,27)
• InChIKey: SXRGYLRDEOTTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carboxamide
• 别名: N-(2,4-dimethoxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.195893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3484275
• LogD (pH = 7.4): 3.3484209
• Log P: 3.3484275
• 摩尔折射率: 115.8669 cm^3
• 极化性: 43.80111 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.63
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 3