4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]pyrimidin-2-amine

• ChemBase编号: 671737
• 分子式: C19H26ClN5
• 平均质量: 359.89624
• 单一同位素质量: 359.18767354
• SMILES: C1(c2nc(ncc2)NCCN(C)C)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: CN(CCNc1nccc(n1)C1(CCNCC1)c1ccccc1Cl)C
• InChI: InChI=1S/C19H26ClN5/c1-25(2)14-13-23-18-22-10-7-17(24-18)19(8-11-21-12-9-19)15-5-3-4-6-16(15)20/h3-7,10,21H,8-9,11-14H2,1-2H3,(H,22,23,24)
• InChIKey: HNWIDLTUXBEGQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]pyrimidin-2-amine
• 别名: N'-{4-[4-(2-chlorophenyl)-4-piperidinyl]-2-pyrimidinyl}-N,N-dimethyl-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 15.291765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4529274
• LogD (pH = 7.4): -0.9317069
• Log P: 2.7487552
• 摩尔折射率: 115.7995 cm^3
• 极化性: 39.952698 Å^3
• 极化表面积: 53.08 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: 2.51
• LOG S: -2.96
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6