4-(4-chlorophenyl)-1-[4-(2-methylpyridin-4-yl)piperazin-1-yl]butan-1-one

• ChemBase编号: 369362
• 分子式: C20H24ClN3O
• 平均质量: 357.87706
• 单一同位素质量: 357.16079008
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C20H24ClN3O/c1-16-15-19(9-10-22-16)23-11-13-24(14-12-23)20(25)4-2-3-17-5-7-18(21)8-6-17/h5-10,15H,2-4,11-14H2,1H3
• InChIKey: IIOHBHALUGUWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[4-(2-methylpyridin-4-yl)piperazin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-[4-(2-methylpyridin-4-yl)piperazin-1-yl]butan-1-one
• 别名: 1-[4-(4-chlorophenyl)butanoyl]-4-(2-methyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9486305
• LogD (pH = 7.4): 2.145661
• Log P: 3.3965232
• 摩尔折射率: 101.9712 cm^3
• 极化性: 38.99564 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.9
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5