[2-({4-[(6-methoxypyridin-3-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 449180
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(Cc2c(CO)cccc2)CCN(Cc2cnc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cn1)CN1CCN(CC1)Cc1ccccc1CO
• InChI: InChI=1S/C19H25N3O2/c1-24-19-7-6-16(12-20-19)13-21-8-10-22(11-9-21)14-17-4-2-3-5-18(17)15-23/h2-7,12,23H,8-11,13-15H2,1H3
• InChIKey: ILJLTIOKTGUTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[(6-methoxypyridin-3-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(6-methoxypyridin-3-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: [2-({4-[(6-methoxypyridin-3-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3145013
• LogD (pH = 7.4): 1.4104598
• Log P: 1.9379994
• 摩尔折射率: 96.6991 cm^3
• 极化性: 37.373417 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.04
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6