1-{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(methoxymethyl)piperidine

• ChemBase编号: 485285
• 分子式: C21H37N3O4S
• 平均质量: 427.60118
• 单一同位素质量: 427.25047768
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN1CC(COC)CCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN1CCCC(C1)COC
• InChI: InChI=1S/C21H37N3O4S/c1-27-12-11-24-20(15-23-10-6-9-19(14-23)16-28-2)13-22-21(24)29(25,26)17-18-7-4-3-5-8-18/h13,18-19H,3-12,14-17H2,1-2H3
• InChIKey: KEHRYWHJXRBLBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(methoxymethyl)piperidine
• IUPAC传统名: 1-{[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-3-(methoxymethyl)piperidine
• 别名: 1-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6168207
• LogD (pH = 7.4): 2.1343555
• Log P: 2.1472487
• 摩尔折射率: 115.7068 cm^3
• 极化性: 45.838524 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.31
• LOG S: -1.81
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8