5-(hydroxymethyl)-4-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-methylpyridin-3-ol

• ChemBase编号: 652407
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(c(ncc1CO)C)O)CN1CC(Cn2cncc2)CCC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCCC(C1)Cn1cncc1)O)C
• InChI: InChI=1S/C17H24N4O2/c1-13-17(23)16(15(11-22)7-19-13)10-20-5-2-3-14(8-20)9-21-6-4-18-12-21/h4,6-7,12,14,22-23H,2-3,5,8-11H2,1H3
• InChIKey: OKNFGPIOZRQNDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-4-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-methylpyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-4-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-methylpyridin-3-ol
• 别名: 5-(hydroxymethyl)-4-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.556133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.109444
• LogD (pH = 7.4): -1.088993
• Log P: -0.7553724
• 摩尔折射率: 89.9238 cm^3
• 极化性: 34.273075 Å^3
• 极化表面积: 74.41 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: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -0.43
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 5