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

• ChemBase编号: 332809
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C23H33N3O3/c1-18-5-2-6-20(17-18)24-21(27)10-9-19-11-15-26(16-12-19)23(29)8-4-14-25-13-3-7-22(25)28/h2,5-6,17,19H,3-4,7-16H2,1H3,(H,24,27)
• InChIKey: MSRFYVHMVLMMQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-3-{1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-methylphenyl)-3-{1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-4-yl}propanamide
• 别名: N-(3-methylphenyl)-3-{1-[4-(2-oxo-1-pyrrolidinyl)butanoyl]-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): 1.9421374
• LogD (pH = 7.4): 1.9421376
• Log P: 1.9421376
• 摩尔折射率: 115.1857 cm^3
• 极化性: 43.718327 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.15
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8