5-({1-[3-(2-oxopiperidin-1-yl)propanoyl]pyrrolidin-3-yl}methyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 770416
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)CC(Cc2c[nH]c(=O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(=O)[nH]c1)CCN1CCCCC1=O
• InChI: InChI=1S/C18H25N3O3/c22-16-5-4-14(12-19-16)11-15-6-9-21(13-15)18(24)7-10-20-8-2-1-3-17(20)23/h4-5,12,15H,1-3,6-11,13H2,(H,19,22)
• InChIKey: YFBMQYRUXRPLAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({1-[3-(2-oxopiperidin-1-yl)propanoyl]pyrrolidin-3-yl}methyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-({1-[3-(2-oxopiperidin-1-yl)propanoyl]pyrrolidin-3-yl}methyl)-1H-pyridin-2-one
• 别名: 5-({1-[3-(2-oxo-1-piperidinyl)propanoyl]-3-pyrrolidinyl}methyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.642125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43326056
• LogD (pH = 7.4): -0.43328214
• Log P: -0.4332601
• 摩尔折射率: 92.0919 cm^3
• 极化性: 34.863247 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.74
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 5