(3R,4R)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-cyclobutyl-3-methylpiperidin-4-ol

• ChemBase编号: 830763
• 分子式: C18H30ClN3O
• 平均质量: 339.9033
• 单一同位素质量: 339.20774028
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C18H30ClN3O/c1-3-4-8-16-20-15(17(19)21-16)12-22-10-9-18(23,13(2)11-22)14-6-5-7-14/h13-14,23H,3-12H2,1-2H3,(H,20,21)/t13-,18+/m1/s1
• InChIKey: QGXRGVIQXPDBFB-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-cyclobutyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-cyclobutyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-cyclobutyl-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.318279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4058557
• LogD (pH = 7.4): 2.7247128
• Log P: 2.8557355
• 摩尔折射率: 94.6821 cm^3
• 极化性: 37.274597 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -3.45
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6