N-(2,4-dimethylphenyl)-3-{[1-(propan-2-yl)piperidin-4-yl]formamido}propanamide

• ChemBase编号: 354746
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(CCC(C(=O)NCCC(=O)Nc2c(cc(cc2)C)C)CC1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCNC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H31N3O2/c1-14(2)23-11-8-17(9-12-23)20(25)21-10-7-19(24)22-18-6-5-15(3)13-16(18)4/h5-6,13-14,17H,7-12H2,1-4H3,(H,21,25)(H,22,24)
• InChIKey: ZDXZWVUGVCSYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-3-{[1-(propan-2-yl)piperidin-4-yl]formamido}propanamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-3-[(1-isopropylpiperidin-4-yl)formamido]propanamide
• 别名: N-{3-[(2,4-dimethylphenyl)amino]-3-oxopropyl}-1-isopropylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.652632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.74482596
• LogD (pH = 7.4): 0.5716259
• Log P: 2.6295373
• 摩尔折射率: 103.4 cm^3
• 极化性: 39.158604 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.2
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6