N-(3-methylphenyl)-3-{1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 590690
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C22H31N3O3/c1-17-4-2-5-19(16-17)23-20(26)8-7-18-9-13-25(14-10-18)22(28)11-15-24-12-3-6-21(24)27/h2,4-5,16,18H,3,6-15H2,1H3,(H,23,26)
• InChIKey: YIFYGCFZYZNDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-3-{1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-methylphenyl)-3-{1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}propanamide
• 别名: N-(3-methylphenyl)-3-{1-[3-(2-oxo-1-pyrrolidinyl)propanoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6534762
• LogD (pH = 7.4): 1.6534764
• Log P: 1.6534764
• 摩尔折射率: 110.4307 cm^3
• 极化性: 41.87907 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.75
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7