N-(5-chloro-2-methoxyphenyl)-3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 420461
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(ccc3OC)Cl)CCC2)c([nH]cc1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1cc[nH]c1C)Cl
• InChI: InChI=1S/C21H26ClN3O3/c1-14-17(9-10-23-14)21(27)25-11-3-4-15(13-25)5-8-20(26)24-18-12-16(22)6-7-19(18)28-2/h6-7,9-10,12,15,23H,3-5,8,11,13H2,1-2H3,(H,24,26)
• InChIKey: WWLXLSADAXQBHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-{1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Log P: 3.2155936
• 摩尔折射率: 111.8646 cm^3
• 极化性: 41.84053 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
• Acid pKa: 12.301634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2155933
• LogD (pH = 7.4): 3.2155883

Provided by Chembridge

• Log P: 2.13
• LOG S: -3.96
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2