[2-({4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 339170
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(Cc2c(CO)cccc2)CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C19H25N3O/c1-16-5-4-8-19(20-16)14-22-11-9-21(10-12-22)13-17-6-2-3-7-18(17)15-23/h2-8,23H,9-15H2,1H3
• InChIKey: PHKUQRPSIPHVBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: [2-({4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47894663
• LogD (pH = 7.4): 1.2615063
• Log P: 1.7140552
• 摩尔折射率: 93.9917 cm^3
• 极化性: 36.636414 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -0.94
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5