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

• ChemBase编号: 566979
• 分子式: C18H31N3O4S
• 平均质量: 385.52144
• 单一同位素质量: 385.20352749
• SMILES: c1(n(c(cn1)CN1CCC(CC1)CO)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN1CCC(CC1)CO
• InChI: InChI=1S/C18H31N3O4S/c1-2-10-26(23,24)18-19-11-16(21(18)13-17-4-3-9-25-17)12-20-7-5-15(14-22)6-8-20/h11,15,17,22H,2-10,12-14H2,1H3
• InChIKey: GHKXACKEVWXVOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.45281166
• LogD (pH = 7.4): 0.68915313
• Log P: 0.6931772
• 摩尔折射率: 101.7932 cm^3
• 极化性: 40.261654 Å^3
• 极化表面积: 84.66 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: 7
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.44
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6