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

• ChemBase编号: 605845
• 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)CN1CCC(CC1)OC)CC1CCCCC1
• Canonical SMILES: COC1CCN(CC1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C21H35N3O3S/c1-27-20-9-11-23(12-10-20)15-19-13-22-21(28(25,26)16-18-7-8-18)24(19)14-17-5-3-2-4-6-17/h13,17-18,20H,2-12,14-16H2,1H3
• InChIKey: MNSGVPUJTRENKD-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-methoxypiperidine
• IUPAC传统名: 1-{[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}-4-methoxypiperidine
• 别名: 1-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-methoxypiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1548972
• LogD (pH = 7.4): 2.4667854
• Log P: 2.472644
• 摩尔折射率: 111.8861 cm^3
• 极化性: 44.405933 Å^3
• 极化表面积: 64.43 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: 0
• Log P: 2.88
• LOG S: -2.1
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7