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

• ChemBase编号: 566199
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C19H33N3O2/c1-24-10-8-19(15-23)7-4-9-22(14-19)13-17-12-20-18(21-17)11-16-5-2-3-6-16/h12,16,23H,2-11,13-15H2,1H3,(H,20,21)
• InChIKey: UWIUQWSGKOVIMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.252558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14490823
• LogD (pH = 7.4): 1.4213865
• Log P: 1.8218294
• 摩尔折射率: 96.7176 cm^3
• 极化性: 37.90642 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.51
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 8