methyl 4-{1-[(1-methanesulfonylpiperidin-3-yl)methyl]-1H-imidazol-2-yl}benzoate

• ChemBase编号: 723445
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(N1CC(Cn2c(ncc2)c2ccc(C(=O)OC)cc2)CCC1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nccn1CC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O4S/c1-25-18(22)16-7-5-15(6-8-16)17-19-9-11-20(17)12-14-4-3-10-21(13-14)26(2,23)24/h5-9,11,14H,3-4,10,12-13H2,1-2H3
• InChIKey: QJOMCZPYHUIBIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{1-[(1-methanesulfonylpiperidin-3-yl)methyl]-1H-imidazol-2-yl}benzoate
• IUPAC传统名: methyl 4-{1-[(1-methanesulfonylpiperidin-3-yl)methyl]imidazol-2-yl}benzoate
• 别名: methyl 4-(1-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-1H-imidazol-2-yl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.80684793
• LogD (pH = 7.4): 1.3397781
• Log P: 1.3575958
• 摩尔折射率: 109.0789 cm^3
• 极化性: 39.321884 Å^3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.56
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 5