3-{2-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}-N-(2-methoxyethyl)piperidine-1-carboxamide

• ChemBase编号: 713331
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: N1(C(=O)NCCOC)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: COCCNC(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C19H28FN3O3/c1-14-12-16(20)6-7-17(14)22-18(24)8-5-15-4-3-10-23(13-15)19(25)21-9-11-26-2/h6-7,12,15H,3-5,8-11,13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: DPBXMUBKPKYOSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}-N-(2-methoxyethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-{2-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}-N-(2-methoxyethyl)piperidine-1-carboxamide
• 别名: 3-{3-[(4-fluoro-2-methylphenyl)amino]-3-oxopropyl}-N-(2-methoxyethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.496683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1348784
• LogD (pH = 7.4): 2.1348786
• Log P: 2.1348786
• 摩尔折射率: 99.8921 cm^3
• 极化性: 37.40645 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.13
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7