1-[4-(4-methylpiperazin-1-yl)benzoyl]-4-(3-methylpyridin-4-yl)piperazine

• ChemBase编号: 686815
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CC1)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C22H29N5O/c1-18-17-23-8-7-21(18)26-13-15-27(16-14-26)22(28)19-3-5-20(6-4-19)25-11-9-24(2)10-12-25/h3-8,17H,9-16H2,1-2H3
• InChIKey: JVFCOBRPURWIKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methylpiperazin-1-yl)benzoyl]-4-(3-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-[4-(4-methylpiperazin-1-yl)benzoyl]-4-(3-methylpyridin-4-yl)piperazine
• 别名: 1-methyl-4-(4-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]carbonyl}phenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9661219
• LogD (pH = 7.4): 0.81766176
• Log P: 2.2603905
• 摩尔折射率: 114.8414 cm^3
• 极化性: 42.537395 Å^3
• 极化表面积: 42.92 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: 3
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.99
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 3