1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 766976
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C18H25ClN4O/c1-2-3-6-16-21-15(17(19)22-16)13-23-10-7-18(24,8-11-23)14-5-4-9-20-12-14/h4-5,9,12,24H,2-3,6-8,10-11,13H2,1H3,(H,21,22)
• InChIKey: UUSFNUZVYKLABE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.318051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6729862
• LogD (pH = 7.4): 1.6144638
• Log P: 1.6580666
• 摩尔折射率: 96.1784 cm^3
• 极化性: 37.487656 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -1.69
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6