methyl 4-(3-{2-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}piperidin-1-yl)-4-oxobutanoate

• ChemBase编号: 674282
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: N1(C(=O)CCC(=O)OC)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C20H27FN2O4/c1-14-12-16(21)6-7-17(14)22-18(24)8-5-15-4-3-11-23(13-15)19(25)9-10-20(26)27-2/h6-7,12,15H,3-5,8-11,13H2,1-2H3,(H,22,24)
• InChIKey: DTLCRNHJDZLRSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(3-{2-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}piperidin-1-yl)-4-oxobutanoate
• IUPAC传统名: methyl 4-(3-{2-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}piperidin-1-yl)-4-oxobutanoate
• 别名: methyl 4-(3-{3-[(4-fluoro-2-methylphenyl)amino]-3-oxopropyl}-1-piperidinyl)-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2624803
• LogD (pH = 7.4): 2.2624803
• Log P: 2.2624803
• 摩尔折射率: 100.9376 cm^3
• 极化性: 38.20182 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.98
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7