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

• ChemBase编号: 650775
• 分子式: C19H32ClN3O2
• 平均质量: 369.92928
• 单一同位素质量: 369.21830496
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H32ClN3O2/c1-3-4-5-17-21-16(18(20)22-17)13-23-9-8-19(24,14(2)12-23)15-6-10-25-11-7-15/h14-15,24H,3-13H2,1-2H3,(H,21,22)/t14-,19+/m1/s1
• InChIKey: CEQOPXJXBBSFCY-KUHUBIRLSA-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]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.318273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6149805
• LogD (pH = 7.4): 1.9247291
• Log P: 2.0523765
• 摩尔折射率: 101.4326 cm^3
• 极化性: 39.819084 Å^3
• 极化表面积: 61.38 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: 2.23
• LOG S: -2.79
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6