2-(4-chlorophenyl)-5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 704993
• 分子式: C21H22ClN5
• 平均质量: 379.88588
• 单一同位素质量: 379.15637341
• SMILES: c1(ncc(CN2CCN(Cc3cnccc3)CC2)cn1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H22ClN5/c22-20-5-3-19(4-6-20)21-24-13-18(14-25-21)16-27-10-8-26(9-11-27)15-17-2-1-7-23-12-17/h1-7,12-14H,8-11,15-16H2
• InChIKey: FXIRTMKMNJOSBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(4-chlorophenyl)-5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-(4-chlorophenyl)-5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1958768
• LogD (pH = 7.4): 2.847612
• Log P: 3.213647
• 摩尔折射率: 119.9867 cm^3
• 极化性: 42.752964 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -1.22
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5