4-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-2-methyl-6-(2-methylpropyl)pyrimidine

• ChemBase编号: 326099
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)C)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)C1CCCN(C1)C(=O)c1cc(CC(C)C)nc(n1)C
• InChI: InChI=1S/C24H31N3O4/c1-15(2)11-19-13-20(26-16(3)25-19)24(29)27-10-6-7-18(14-27)23(28)17-8-9-21(30-4)22(12-17)31-5/h8-9,12-13,15,18H,6-7,10-11,14H2,1-5H3
• InChIKey: ATMLQFMZOQNGHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-2-methyl-6-(2-methylpropyl)pyrimidine
• IUPAC传统名: 4-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-2-methyl-6-(2-methylpropyl)pyrimidine
• 别名: (3,4-dimethoxyphenyl){1-[(6-isobutyl-2-methyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.435156
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2117186
• LogD (pH = 7.4): 3.2117777
• Log P: 3.2117786
• 摩尔折射率: 119.1859 cm^3
• 极化性: 45.449 Å^3
• 极化表面积: 81.62 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: 6
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.59
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 4