{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 754001
• 分子式: C18H28ClN5O
• 平均质量: 365.90082
• 单一同位素质量: 365.19823822
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C18H28ClN5O/c1-3-4-5-15-21-14(17(19)22-15)12-24-9-6-13(7-10-24)16(25)18-20-8-11-23(18)2/h8,11,13,16,25H,3-7,9-10,12H2,1-2H3,(H,21,22)
• InChIKey: KCVKJQLBCDRWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: {1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: {1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

Provided by Chembridge

• Log P: 1.91
• LOG S: -2.49
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 100.1875 cm^3
• 极化性: 38.818005 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.317801
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46794263
• LogD (pH = 7.4): 1.7406582
• Log P: 1.8029