4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(2-phenylethyl)pyrimidine

• ChemBase编号: 329164
• 分子式: C23H24ClN3
• 平均质量: 377.90976
• 单一同位素质量: 377.16587546
• SMILES: C1(c2nc(ncc2)CCc2ccccc2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)CCc1ccccc1
• InChI: InChI=1S/C23H24ClN3/c24-20-9-5-4-8-19(20)23(13-16-25-17-14-23)21-12-15-26-22(27-21)11-10-18-6-2-1-3-7-18/h1-9,12,15,25H,10-11,13-14,16-17H2
• InChIKey: JXNVEYNEYIYCET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(2-phenylethyl)pyrimidine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(2-phenylethyl)pyrimidine
• 别名: 4-[4-(2-chlorophenyl)-4-piperidinyl]-2-(2-phenylethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9809288
• LogD (pH = 7.4): 2.8872073
• Log P: 5.3092866
• 摩尔折射率: 121.5879 cm^3
• 极化性: 43.06109 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.6
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 5