2-(3-fluoro-4-hydroxyphenyl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 379820
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C19H22FN3O2/c1-14-3-2-6-21-17(14)13-22-7-9-23(10-8-22)19(25)12-15-4-5-18(24)16(20)11-15/h2-6,11,24H,7-10,12-13H2,1H3
• InChIKey: ASOKPOHOZKQSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 2-fluoro-4-(2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 8.408438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4555871
• LogD (pH = 7.4): 1.9836861
• Log P: 2.0393538
• 摩尔折射率: 94.2033 cm^3
• 极化性: 35.952263 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.33
• LOG S: -0.96
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4