1-[1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-4-yl]pyrrolidin-2-one

• ChemBase编号: 449519
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2CCC(N3C(=O)CCC3)CC2)c2NCCCc2ccc1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C19H25N3O2/c23-17-7-3-11-22(17)15-8-12-21(13-9-15)19(24)16-6-1-4-14-5-2-10-20-18(14)16/h1,4,6,15,20H,2-3,5,7-13H2
• InChIKey: LDGPCQZFZYMYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-4-yl]pyrrolidin-2-one
• IUPAC传统名: 1-[1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-4-yl]pyrrolidin-2-one
• 别名: 1-[1-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)piperidin-4-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.353718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.357759
• LogD (pH = 7.4): 1.3591591
• Log P: 1.359177
• 摩尔折射率: 95.6518 cm^3
• 极化性: 35.34951 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2