2-fluoro-6-methoxy-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 525156
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(c1c(F)cccc1OC)N(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: COc1cccc(c1C(=O)N(C1CCN(CC1)C)Cc1cccnc1)F
• InChI: InChI=1S/C20H24FN3O2/c1-23-11-8-16(9-12-23)24(14-15-5-4-10-22-13-15)20(25)19-17(21)6-3-7-18(19)26-2/h3-7,10,13,16H,8-9,11-12,14H2,1-2H3
• InChIKey: NPBYRBNJQCHMBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-methoxy-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 2-fluoro-6-methoxy-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 2-fluoro-6-methoxy-N-(1-methyl-4-piperidinyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.032031
• LogD (pH = 7.4): 0.79991555
• Log P: 1.7898757
• 摩尔折射率: 99.5162 cm^3
• 极化性: 37.725376 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 1.27
• LOG S: -1.59
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5