2-(3-fluoro-4-hydroxyphenyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 829985
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1cnccc1)Cc1cc(c(cc1)O)F
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Cc1ccc(c(c1)F)O)Cc1cccnc1
• InChI: InChI=1S/C20H24FN3O2/c1-23-9-6-17(7-10-23)24(14-16-3-2-8-22-13-16)20(26)12-15-4-5-19(25)18(21)11-15/h2-5,8,11,13,17,25H,6-7,9-10,12,14H2,1H3
• InChIKey: OPYBRUOXVVWFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(3-fluoro-4-hydroxyphenyl)-N-(1-methyl-4-piperidinyl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.120048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2552434
• LogD (pH = 7.4): 0.53182703
• Log P: 0.93207115
• 摩尔折射率: 99.0853 cm^3
• 极化性: 37.8636 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.1
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5