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

• ChemBase编号: 441128
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C23H33N3O4/c1-17-15-19(30-2)8-9-20(17)24-21(27)10-7-18-5-3-13-26(16-18)23(29)11-14-25-12-4-6-22(25)28/h8-9,15,18H,3-7,10-14,16H2,1-2H3,(H,24,27)
• InChIKey: XEAVNSKPZINLNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5737586
• LogD (pH = 7.4): 1.5737588
• Log P: 1.5737588
• 摩尔折射率: 116.8169 cm^3
• 极化性: 44.408894 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.44
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7