N-(4-methoxy-2-methylphenyl)-3-[1-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 833339
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H26N4O4/c1-13-10-15(28-2)6-7-16(13)22-18(25)8-5-14-4-3-9-24(12-14)19(26)17-11-21-20(27)23-17/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H,22,25)(H2,21,23,27)
• InChIKey: QIZQJRAMMMPQMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[1-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 9.123436
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.474351
• LogD (pH = 7.4): 1.4669304
• Log P: 1.4744474
• 摩尔折射率: 106.5282 cm^3
• 极化性: 39.80562 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 2.47
• LOG S: -4.13
• 极化表面积: 107.29 Å^2
• 可自由旋转的化学键: 6