N-(3-fluoropyridin-4-yl)-3-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)benzamide

• ChemBase编号: 671933
• 分子式: C20H20FN3OS
• 平均质量: 369.4557032
• 单一同位素质量: 369.1311115
• SMILES: C(=O)(Nc1c(F)cncc1)c1cc(CN(C(c2sccc2)C)C)ccc1
• Canonical SMILES: CC(c1cccs1)N(Cc1cccc(c1)C(=O)Nc1ccncc1F)C
• InChI: InChI=1S/C20H20FN3OS/c1-14(19-7-4-10-26-19)24(2)13-15-5-3-6-16(11-15)20(25)23-18-8-9-22-12-17(18)21/h3-12,14H,13H2,1-2H3,(H,22,23,25)
• InChIKey: RICKMYFOEPKRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoropyridin-4-yl)-3-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)benzamide
• IUPAC传统名: N-(3-fluoropyridin-4-yl)-3-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)benzamide
• 别名: N-(3-fluoropyridin-4-yl)-3-({methyl[1-(2-thienyl)ethyl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.489077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3646544
• LogD (pH = 7.4): 3.1422338
• Log P: 3.9854865
• 摩尔折射率: 104.115 cm^3
• 极化性: 38.827324 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.07
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6