1-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-4-yl)-3-methylbutan-1-ol

• ChemBase编号: 711645
• 分子式: C20H35N3O
• 平均质量: 333.5114
• 单一同位素质量: 333.27801276
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1nc([nH]c1)CC1CCCC1)CC(C)C
• InChI: InChI=1S/C20H35N3O/c1-15(2)11-19(24)17-7-9-23(10-8-17)14-18-13-21-20(22-18)12-16-5-3-4-6-16/h13,15-17,19,24H,3-12,14H2,1-2H3,(H,21,22)
• InChIKey: QQCOYFJJSUDGRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-4-yl)-3-methylbutan-1-ol
• IUPAC传统名: 1-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-4-yl)-3-methylbutan-1-ol
• 别名: 1-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-piperidinyl)-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 13.250276
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4012259
• LogD (pH = 7.4): 2.9433248
• Log P: 3.3075898
• 摩尔折射率: 99.285 cm^3
• 极化性: 39.06253 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.0
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7