2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 684204
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)CCC1)C1CCN(CC(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(CN1CCC(CC1)N1CCCC1=O)NCc1ccccn1
• InChI: InChI=1S/C17H24N4O2/c22-16(19-12-14-4-1-2-8-18-14)13-20-10-6-15(7-11-20)21-9-3-5-17(21)23/h1-2,4,8,15H,3,5-7,9-13H2,(H,19,22)
• InChIKey: QWKAPQLIJMEPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.765965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2595286
• LogD (pH = 7.4): -0.9628716
• Log P: -0.84613776
• 摩尔折射率: 87.3427 cm^3
• 极化性: 34.019566 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -1.18
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5