2-(3-chloro-4-hydroxyphenyl)-1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 726947
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)Cc2cc(c(cc2)O)Cl)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H22ClN3O3/c1-21-9-6-20-18(21)17(25)13-4-7-22(8-5-13)16(24)11-12-2-3-15(23)14(19)10-12/h2-3,6,9-10,13,17,23,25H,4-5,7-8,11H2,1H3
• InChIKey: RBWQPEDEKIZBGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}ethanone
• 别名: 2-chloro-4-(2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 7.9358416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0808667
• LogD (pH = 7.4): 1.3266203
• Log P: 1.4453452
• 摩尔折射率: 95.8456 cm^3
• 极化性: 36.86058 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.16
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4