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

• ChemBase编号: 488658
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCOC)CC1)C(c1ccc(cc1)F)O
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)C(c1ccc(cc1)F)O
• InChI: InChI=1S/C19H24FN3O3/c1-26-13-12-22-11-8-21-18(22)15-6-9-23(10-7-15)19(25)17(24)14-2-4-16(20)5-3-14/h2-5,8,11,15,17,24H,6-7,9-10,12-13H2,1H3
• InChIKey: HCSOHDUJEVCGLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.414551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4575302
• LogD (pH = 7.4): 1.100441
• Log P: 1.1299446
• 摩尔折射率: 95.6677 cm^3
• 极化性: 36.56694 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: 1.03
• LOG S: -2.71
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6