N-(4-fluoro-2-methylphenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 844873
• 分子式: C21H27FN2O4
• 平均质量: 390.4484832
• 单一同位素质量: 390.19548557
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C21H27FN2O4/c1-14-12-17(22)6-7-18(14)23-19(25)8-5-16-4-3-9-24(13-16)21(26)20-15(2)27-10-11-28-20/h6-7,12,16H,3-5,8-11,13H2,1-2H3,(H,23,25)
• InChIKey: UNLBMVIAWBMDSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.065415
• LogD (pH = 7.4): 2.0654156
• Log P: 2.0654156
• 摩尔折射率: 107.2205 cm^3
• 极化性: 39.680603 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.43
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5