4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase编号: 852503
• 分子式: C20H26ClN5
• 平均质量: 371.90694
• 单一同位素质量: 371.18767354
• SMILES: c1(nc(C2(c3c(Cl)cccc3)CCNCC2)ccn1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nccc(n1)C1(CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C20H26ClN5/c1-25-12-14-26(15-13-25)19-23-9-6-18(24-19)20(7-10-22-11-8-20)16-4-2-3-5-17(16)21/h2-6,9,22H,7-8,10-15H2,1H3
• InChIKey: UBMLJHDEMACCHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(4-methylpiperazin-1-yl)pyrimidine
• 别名: 4-[4-(2-chlorophenyl)-4-piperidinyl]-2-(4-methyl-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7581728
• LogD (pH = 7.4): 0.5673479
• Log P: 3.212496
• 摩尔折射率: 118.0653 cm^3
• 极化性: 41.06493 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.55
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3