N-(4-methoxy-2-methylphenyl)-3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 336359
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)c([nH]cc1)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C22H29N3O3/c1-15-13-18(28-3)7-8-20(15)24-21(26)9-6-17-5-4-12-25(14-17)22(27)19-10-11-23-16(19)2/h7-8,10-11,13,17,23H,4-6,9,12,14H2,1-3H3,(H,24,26)
• InChIKey: JDKWMSIXOPKZQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.703683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.12497
• LogD (pH = 7.4): 3.1249702
• Log P: 3.1249702
• 摩尔折射率: 112.101 cm^3
• 极化性: 41.716946 Å^3
• 极化表面积: 74.43 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: 1.89
• LOG S: -3.61
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6