3-(1-{[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}piperidin-2-yl)propan-1-ol

• ChemBase编号: 484485
• 分子式: C20H35N3O3S
• 平均质量: 397.5752
• 单一同位素质量: 397.239913
• SMILES: c1(n(c(cn1)CN1C(CCCO)CCCC1)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: OCCCC1CCCCN1Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C
• InChI: InChI=1S/C20H35N3O3S/c1-27(25,26)20-21-14-19(23(20)15-17-8-3-2-4-9-17)16-22-12-6-5-10-18(22)11-7-13-24/h14,17-18,24H,2-13,15-16H2,1H3
• InChIKey: NNKSIZYVUNZZPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}piperidin-2-yl)propan-1-ol
• IUPAC传统名: 3-(1-{[3-(cyclohexylmethyl)-2-methanesulfonylimidazol-4-yl]methyl}piperidin-2-yl)propan-1-ol
• 别名: 3-(1-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-2-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.971854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7778149
• LogD (pH = 7.4): 2.3601155
• Log P: 2.3760452
• 摩尔折射率: 109.1661 cm^3
• 极化性: 43.21968 Å^3
• 极化表面积: 75.43 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: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.53
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7