3-({1-[3-(2-oxopiperidin-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 659782
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)CCN1CCCCC1=O
• InChI: InChI=1S/C20H27N3O3/c21-20(26)17-5-3-4-15(13-17)12-16-7-10-23(14-16)19(25)8-11-22-9-2-1-6-18(22)24/h3-5,13,16H,1-2,6-12,14H2,(H2,21,26)
• InChIKey: GUGPGXPJHUFFBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[3-(2-oxopiperidin-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[3-(2-oxopiperidin-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[3-(2-oxopiperidin-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6438234
• LogD (pH = 7.4): 0.6438242
• Log P: 0.6438242
• 摩尔折射率: 99.9422 cm^3
• 极化性: 38.07301 Å^3
• 极化表面积: 83.71 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: 1
• Log P: 0.98
• LOG S: -2.64
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 6