5-(4-methylphenyl)-4-[1-(2,3,4-trimethoxybenzoyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 397317
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cncn3)CCC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCCC(C1)c1ncncc1c1ccc(cc1)C
• InChI: InChI=1S/C26H29N3O4/c1-17-7-9-18(10-8-17)21-14-27-16-28-23(21)19-6-5-13-29(15-19)26(30)20-11-12-22(31-2)25(33-4)24(20)32-3/h7-12,14,16,19H,5-6,13,15H2,1-4H3
• InChIKey: CIYGPUBXYKAUOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylphenyl)-4-[1-(2,3,4-trimethoxybenzoyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 5-(4-methylphenyl)-4-[1-(2,3,4-trimethoxybenzoyl)piperidin-3-yl]pyrimidine
• 别名: 5-(4-methylphenyl)-4-[1-(2,3,4-trimethoxybenzoyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5923269
• LogD (pH = 7.4): 3.5923405
• Log P: 3.5923407
• 摩尔折射率: 127.3948 cm^3
• 极化性: 49.713634 Å^3
• 极化表面积: 73.78 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: 6
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.1
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 3