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

• ChemBase编号: 739798
• 分子式: C22H33N3O4S
• 平均质量: 435.58012
• 单一同位素质量: 435.21917755
• SMILES: c1(n(c(cn1)CN1CCC(C(Cc2ccccc2)O)CC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C22H33N3O4S/c1-3-30(27,28)22-23-16-20(25(22)13-14-29-2)17-24-11-9-19(10-12-24)21(26)15-18-7-5-4-6-8-18/h4-8,16,19,21,26H,3,9-15,17H2,1-2H3
• InChIKey: KQLKQVYTYGOTAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834511
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4817286
• LogD (pH = 7.4): 1.7726747
• Log P: 1.7779917
• 摩尔折射率: 119.0958 cm^3
• 极化性: 46.792618 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.49
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8