1-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}-4-(methoxymethyl)piperidine

• ChemBase编号: 331003
• 分子式: C22H37N3O3S
• 平均质量: 423.61248
• 单一同位素质量: 423.25556306
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCC(CC1)COC)CC1CCCCC1
• Canonical SMILES: COCC1CCN(CC1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C22H37N3O3S/c1-28-16-19-9-11-24(12-10-19)15-21-13-23-22(29(26,27)17-20-7-8-20)25(21)14-18-5-3-2-4-6-18/h13,18-20H,2-12,14-17H2,1H3
• InChIKey: PNGFHBISDXVELS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 46.244434 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4990659
• LogD (pH = 7.4): 2.9239495
• Log P: 2.933245
• 摩尔折射率: 116.7041 cm^3

Provided by Chembridge

• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 3.5
• LOG S: -2.62