(1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol

• ChemBase编号: 787936
• 分子式: C19H29N3O4S2
• 平均质量: 427.58126
• 单一同位素质量: 427.15994842
• SMILES: c1(n(c(cn1)CN1CCC(C(c2sccc2)O)CC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C19H29N3O4S2/c1-3-28(24,25)19-20-13-16(22(19)10-11-26-2)14-21-8-6-15(7-9-21)18(23)17-5-4-12-27-17/h4-5,12-13,15,18,23H,3,6-11,14H2,1-2H3
• InChIKey: IVIZAXACQWCVNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: (1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-piperidinyl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1989532
• LogD (pH = 7.4): 1.3989601
• Log P: 1.4022119
• 摩尔折射率: 111.2307 cm^3
• 极化性: 43.727337 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.22
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7