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

• ChemBase编号: 484407
• 分子式: C17H28ClN3O
• 平均质量: 325.87672
• 单一同位素质量: 325.19209021
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C17H28ClN3O/c1-3-4-5-15-19-14(16(18)20-15)11-21-9-8-17(22,12(2)10-21)13-6-7-13/h12-13,22H,3-11H2,1-2H3,(H,19,20)/t12-,17+/m1/s1
• InChIKey: IWWURCJCMAZSOM-PXAZEXFGSA-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-cyclopropyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-cyclopropyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-cyclopropyl-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 10.318287
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9432851
• LogD (pH = 7.4): 2.2751563
• Log P: 2.411167
• 摩尔折射率: 90.0811 cm^3
• 极化性: 35.43529 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: 2.69
• LOG S: -2.87
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6