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

• ChemBase编号: 794630
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: N1(c2cc(ncn2)NCCO)CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCCC(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN4O2/c19-15-5-3-13(4-6-15)18(25)14-2-1-8-23(11-14)17-10-16(20-7-9-24)21-12-22-17/h3-6,10,12,14,24H,1-2,7-9,11H2,(H,20,21,22)
• InChIKey: ZTLLXQRBRAAFCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.495527
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2440956
• LogD (pH = 7.4): 2.536482
• Log P: 2.7166724
• 摩尔折射率: 101.1138 cm^3
• 极化性: 36.976547 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.68
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6