2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 556393
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C18H24N4O2/c19-17(24)14-11-12-3-1-4-15(12)20-18(14)21-9-6-13(7-10-21)22-8-2-5-16(22)23/h11,13H,1-10H2,(H2,19,24)
• InChIKey: BJTHVMMWSBDRPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.061995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.057529107
• LogD (pH = 7.4): 0.6537779
• Log P: 0.67102003
• 摩尔折射率: 92.7966 cm^3
• 极化性: 34.39538 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.29
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3