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

• ChemBase编号: 541001
• 分子式: C19H22ClN3
• 平均质量: 327.85108
• 单一同位素质量: 327.1502254
• SMILES: C1(c2nc(ncc2)CC2CC2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)CC1CC1
• InChI: InChI=1S/C19H22ClN3/c20-16-4-2-1-3-15(16)19(8-11-21-12-9-19)17-7-10-22-18(23-17)13-14-5-6-14/h1-4,7,10,14,21H,5-6,8-9,11-13H2
• InChIKey: BGWPTEULOYGHBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6613398
• LogD (pH = 7.4): 1.5676478
• Log P: 3.9896355
• 摩尔折射率: 104.2393 cm^3
• 极化性: 36.481586 Å^3
• 极化表面积: 37.81 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: 1
• Log P: 2.99
• LOG S: -3.14
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 4