N-(2-fluoro-4-methylphenyl)-2-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]formamido}acetamide

• ChemBase编号: 373181
• 分子式: C18H23FN6O2
• 平均质量: 374.4126232
• 单一同位素质量: 374.18665223
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C18H23FN6O2/c1-12-4-5-15(14(19)7-12)22-17(26)9-21-18(27)16-11-25(24-23-16)10-13-3-2-6-20-8-13/h4-5,7,11,13,20H,2-3,6,8-10H2,1H3,(H,21,27)(H,22,26)
• InChIKey: DILGDRMNMXUSIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methylphenyl)-2-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]formamido}acetamide
• IUPAC传统名: N-(2-fluoro-4-methylphenyl)-2-{[1-(piperidin-3-ylmethyl)-1,2,3-triazol-4-yl]formamido}acetamide
• 别名: N-{2-[(2-fluoro-4-methylphenyl)amino]-2-oxoethyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.408678
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0362585
• LogD (pH = 7.4): -1.5640013
• Log P: 0.96508414
• 摩尔折射率: 111.4166 cm^3
• 极化性: 36.863213 Å^3
• 极化表面积: 100.94 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: 3
• Log P: 0.25
• LOG S: -3.45
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6