(1-methyl-1H-imidazol-2-yl)[1-(4-methylpyridin-2-yl)piperidin-4-yl]methanol

• ChemBase编号: 554768
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(n(ccn1)C)C(C1CCN(c2nccc(c2)C)CC1)O
• Canonical SMILES: Cc1ccnc(c1)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C16H22N4O/c1-12-3-6-17-14(11-12)20-8-4-13(5-9-20)15(21)16-18-7-10-19(16)2/h3,6-7,10-11,13,15,21H,4-5,8-9H2,1-2H3
• InChIKey: WDPGKBDAPIFQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)[1-(4-methylpyridin-2-yl)piperidin-4-yl]methanol
• IUPAC传统名: (1-methylimidazol-2-yl)[1-(4-methylpyridin-2-yl)piperidin-4-yl]methanol
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(4-methyl-2-pyridinyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 13.328667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19988368
• LogD (pH = 7.4): 1.640613
• Log P: 1.8649584
• 摩尔折射率: 83.7631 cm^3
• 极化性: 31.438429 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.21
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3