4-(4-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one

• ChemBase编号: 738932
• 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(Cc2ccncc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H24ClN3O/c21-19-6-4-17(5-7-19)2-1-3-20(25)24-14-12-23(13-15-24)16-18-8-10-22-11-9-18/h4-11H,1-3,12-16H2
• InChIKey: JLPBVWXQNRHOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one
• 别名: 1-[4-(4-chlorophenyl)butanoyl]-4-(4-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0268977
• LogD (pH = 7.4): 3.0431533
• Log P: 3.098506
• 摩尔折射率: 101.4938 cm^3
• 极化性: 39.45954 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6