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

• ChemBase编号: 730813
• 分子式: C22H33N3O4S
• 平均质量: 435.58012
• 单一同位素质量: 435.21917755
• SMILES: c1(n(c(cn1)CN1C(CCc2ccc(cc2)O)CCCC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C22H33N3O4S/c1-3-30(27,28)22-23-16-20(25(22)14-15-29-2)17-24-13-5-4-6-19(24)10-7-18-8-11-21(26)12-9-18/h8-9,11-12,16,19,26H,3-7,10,13-15,17H2,1-2H3
• InChIKey: COSDOZCGKXVFAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.300375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0350783
• LogD (pH = 7.4): 2.9482412
• Log P: 2.9907007
• 摩尔折射率: 119.2774 cm^3
• 极化性: 46.77791 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: 2.88
• LOG S: -2.4
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8