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

• ChemBase编号: 398103
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(c2cc(ncn2)NCCO)CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCCC(C1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C19H24N4O3/c1-26-16-6-2-4-14(10-16)19(25)15-5-3-8-23(12-15)18-11-17(20-7-9-24)21-13-22-18/h2,4,6,10-11,13,15,24H,3,5,7-9,12H2,1H3,(H,20,21,22)
• InChIKey: FZRVPYCWVPBBHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.474514
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.48237965
• LogD (pH = 7.4): 1.7747662
• Log P: 1.9549564
• 摩尔折射率: 102.7722 cm^3
• 极化性: 37.6117 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.22
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7