4-(4-chlorophenyl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}butan-1-one

• ChemBase编号: 564428
• 分子式: C21H26ClN3O
• 平均质量: 371.90364
• 单一同位素质量: 371.17644015
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H26ClN3O/c1-17-4-3-11-23-20(17)16-24-12-14-25(15-13-24)21(26)6-2-5-18-7-9-19(22)10-8-18/h3-4,7-11H,2,5-6,12-16H2,1H3
• InChIKey: CQMAMPUDVDYPDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}butan-1-one
• 别名: 1-[4-(4-chlorophenyl)butanoyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1217248
• LogD (pH = 7.4): 3.67865
• Log P: 3.6933992
• 摩尔折射率: 106.0128 cm^3
• 极化性: 41.22609 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: 3.34
• LOG S: -3.46
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6