2-methyl-4-(3-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 394220
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(N1CCN(CC1)CCc1ccncc1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C23H31N3O2/c1-23(2,28)10-6-20-4-3-5-21(18-20)22(27)26-16-14-25(15-17-26)13-9-19-7-11-24-12-8-19/h3-5,7-8,11-12,18,28H,6,9-10,13-17H2,1-2H3
• InChIKey: TXHHLPLCOGXLPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(3-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[3-({4-[2-(4-pyridinyl)ethyl]-1-piperazinyl}carbonyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1576285
• LogD (pH = 7.4): 2.47095
• Log P: 2.5768516
• 摩尔折射率: 113.4195 cm^3
• 极化性: 43.37581 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.68
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7