4-methyl-1-{[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}piperidine

• ChemBase编号: 533018
• 分子式: C18H31N3O3S
• 平均质量: 369.52204
• 单一同位素质量: 369.20861287
• SMILES: c1(n(c(cn1)CN1CCC(CC1)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN1CCC(CC1)C
• InChI: InChI=1S/C18H31N3O3S/c1-3-11-25(22,23)18-19-12-16(13-20-8-6-15(2)7-9-20)21(18)14-17-5-4-10-24-17/h12,15,17H,3-11,13-14H2,1-2H3
• InChIKey: VQXJZDUQNQJLHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}piperidine
• IUPAC传统名: 4-methyl-1-{[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl}piperidine
• 别名: 4-methyl-1-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6419264
• LogD (pH = 7.4): 2.0433965
• Log P: 2.051902
• 摩尔折射率: 99.9415 cm^3
• 极化性: 39.615574 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.59
• LOG S: -1.39
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5