ethyl 2-(1-{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)acetate

• ChemBase编号: 723132
• 分子式: C23H33N3O4S
• 平均质量: 447.59082
• 单一同位素质量: 447.21917755
• SMILES: c1(n(c(cn1)CN1C(CC(=O)OCC)CCCC1)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C
• InChI: InChI=1S/C23H33N3O4S/c1-3-30-22(27)16-20-13-7-8-14-25(20)18-21-17-24-23(31(2,28)29)26(21)15-9-12-19-10-5-4-6-11-19/h4-6,10-11,17,20H,3,7-9,12-16,18H2,1-2H3
• InChIKey: KTCLMUXLFFGWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl}piperidin-2-yl)acetate
• 别名: ethyl (1-{[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-2-piperidinyl)acetate

理论计算性质

JChem

• Acid pKa: 19.311296
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.727085
• LogD (pH = 7.4): 3.043951
• Log P: 3.0499425
• 摩尔折射率: 121.8891 cm^3
• 极化性: 48.08815 Å^3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.06
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 8