2-({6-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 525644
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: N1(c2cc(ncn2)NCCO)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H26N4O4/c1-27-16-6-5-14(10-17(16)28-2)20(26)15-4-3-8-24(12-15)19-11-18(21-7-9-25)22-13-23-19/h5-6,10-11,13,15,25H,3-4,7-9,12H2,1-2H3,(H,21,22,23)
• InChIKey: ZCGVFPXUSSFQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: (3,4-dimethoxyphenyl)(1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.510851
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.32470837
• LogD (pH = 7.4): 1.617095
• Log P: 1.7972851
• 摩尔折射率: 109.2354 cm^3
• 极化性: 40.1483 Å^3
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.42
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 8