2-(3-chlorophenyl)-2-hydroxy-1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 509864
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCOC)CC1)C(c1cc(Cl)ccc1)O
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)C(c1cccc(c1)Cl)O
• InChI: InChI=1S/C19H24ClN3O3/c1-26-12-11-22-10-7-21-18(22)14-5-8-23(9-6-14)19(25)17(24)15-3-2-4-16(20)13-15/h2-4,7,10,13-14,17,24H,5-6,8-9,11-12H2,1H3
• InChIKey: BVERKGZOSRPQOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-2-hydroxy-1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-chlorophenyl)-2-hydroxy-1-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-(3-chlorophenyl)-2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.368555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91887295
• LogD (pH = 7.4): 1.5617833
• Log P: 1.5912873
• 摩尔折射率: 100.2561 cm^3
• 极化性: 38.757248 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6