4-[4-(2-chlorophenyl)piperidin-4-yl]-N-ethylpyrimidin-2-amine

• ChemBase编号: 497798
• 分子式: C17H21ClN4
• 平均质量: 316.82844
• 单一同位素质量: 316.14547437
• SMILES: C1(c2nc(ncc2)NCC)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: CCNc1nccc(n1)C1(CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C17H21ClN4/c1-2-20-16-21-10-7-15(22-16)17(8-11-19-12-9-17)13-5-3-4-6-14(13)18/h3-7,10,19H,2,8-9,11-12H2,1H3,(H,20,21,22)
• InChIKey: NSKLDBHWFSWGBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-ethylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-ethylpyrimidin-2-amine
• 别名: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-ethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.076153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12748712
• LogD (pH = 7.4): 0.6773865
• Log P: 3.0869186
• 摩尔折射率: 102.529 cm^3
• 极化性: 34.74182 Å^3
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -2.97
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4