(1-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 755951
• 分子式: C21H35N3O3S
• 平均质量: 409.5859
• 单一同位素质量: 409.239913
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CC(CO)CCC1)CC1CCCCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C21H35N3O3S/c25-15-19-7-4-10-23(12-19)14-20-11-22-21(28(26,27)16-18-8-9-18)24(20)13-17-5-2-1-3-6-17/h11,17-19,25H,1-10,12-16H2
• InChIKey: FFHDIMGLXAZRKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}piperidin-3-yl)methanol
• 别名: [1-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.431446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0055737
• LogD (pH = 7.4): 2.3255985
• Log P: 2.331675
• 摩尔折射率: 111.8541 cm^3
• 极化性: 44.334404 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: 2.92
• LOG S: -2.85
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8