N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide

• ChemBase编号: 795154
• 分子式: C20H29FN2O
• 平均质量: 332.4554632
• 单一同位素质量: 332.22639178
• SMILES: c1(c(c(ccc1CN1CC(CNC(=O)C=C(C)C)CCC1)C)F)C
• Canonical SMILES: CC(=CC(=O)NCC1CCCN(C1)Cc1ccc(c(c1C)F)C)C
• InChI: InChI=1S/C20H29FN2O/c1-14(2)10-19(24)22-11-17-6-5-9-23(12-17)13-18-8-7-15(3)20(21)16(18)4/h7-8,10,17H,5-6,9,11-13H2,1-4H3,(H,22,24)
• InChIKey: LNIFZOVNFQNCNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• IUPAC传统名: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• 别名: N-{[1-(3-fluoro-2,4-dimethylbenzyl)piperidin-3-yl]methyl}-3-methylbut-2-enamide

理论计算性质

JChem

• Acid pKa: 15.404176
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0902852
• LogD (pH = 7.4): 2.8330426
• Log P: 4.0026584
• 摩尔折射率: 99.0475 cm^3
• 极化性: 37.36893 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.72
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5