1-(1-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)propan-1-ol

• ChemBase编号: 322120
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: c1(n(c(cn1)CN1CCC(CC1)C(O)CC)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN1CCC(CC1)C(CC)O
• InChI: InChI=1S/C22H33N3O3S/c1-3-21(26)19-11-13-24(14-12-19)17-20-16-23-22(29(27,28)4-2)25(20)15-10-18-8-6-5-7-9-18/h5-9,16,19,21,26H,3-4,10-15,17H2,1-2H3
• InChIKey: KEHZLJLSEVYIMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)propan-1-ol
• IUPAC传统名: 1-(1-{[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}piperidin-4-yl)propan-1-ol
• 别名: 1-(1-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-4-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 14.955754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3666277
• LogD (pH = 7.4): 2.6979125
• Log P: 2.7042975
• 摩尔折射率: 117.3249 cm^3
• 极化性: 46.09002 Å^3
• 极化表面积: 75.43 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: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.26
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7