5-(hydroxymethyl)-2-methyl-4-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}pyridin-3-ol

• ChemBase编号: 850109
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2c(c(ncc2CO)C)O)CC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2)O)C
• InChI: InChI=1S/C21H26N4O2/c1-13-4-3-5-18-19(13)24-21(23-18)15-6-8-25(9-7-15)11-17-16(12-26)10-22-14(2)20(17)27/h3-5,10,15,26-27H,6-9,11-12H2,1-2H3,(H,23,24)
• InChIKey: VKGVIZMWTYEUBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}pyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}pyridin-3-ol
• 别名: 5-(hydroxymethyl)-2-methyl-4-{[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.5323257
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4720708
• LogD (pH = 7.4): 0.71805274
• Log P: 1.025069
• 摩尔折射率: 106.0207 cm^3
• 极化性: 41.699818 Å^3
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.87
• LOG S: -2.46
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 4