2-(3-fluoro-4-hydroxyphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 375872
• 分子式: C21H32FN3O3
• 平均质量: 393.4954832
• 单一同位素质量: 393.24277012
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C21H32FN3O3/c1-23-8-10-24(11-9-23)19-6-7-25(15-17(19)3-2-12-26)21(28)14-16-4-5-20(27)18(22)13-16/h4-5,13,17,19,26-27H,2-3,6-12,14-15H2,1H3/t17-,19+/m1/s1
• InChIKey: FTVGIFVEMQVYEG-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
• 别名: 2-fluoro-4-{2-[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 8.287132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2208133
• LogD (pH = 7.4): -0.5987583
• Log P: 0.019483527
• 摩尔折射率: 108.2268 cm^3
• 极化性: 41.6533 Å^3
• 极化表面积: 67.25 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: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.92
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 6