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

• ChemBase编号: 590471
• 分子式: C18H31ClN4O
• 平均质量: 354.91794
• 单一同位素质量: 354.21863931
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC(CN2CCCCC2)(CC1)O
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C18H31ClN4O/c1-2-3-7-16-20-15(17(19)21-16)12-23-11-8-18(24,14-23)13-22-9-5-4-6-10-22/h24H,2-14H2,1H3,(H,20,21)
• InChIKey: FMIWRZBJZPALSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.415345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7729695
• LogD (pH = 7.4): -0.33875358
• Log P: 1.6317716
• 摩尔折射率: 99.0184 cm^3
• 极化性: 38.802834 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.19
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7