2-[4-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 381621
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)CC(C(=O)N2CCN(c3c(C(=O)N)cccn3)CC2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C18H23N5O3/c19-16(25)14-2-1-5-20-17(14)21-6-8-22(9-7-21)18(26)12-10-15(24)23(11-12)13-3-4-13/h1-2,5,12-13H,3-4,6-11H2,(H2,19,25)
• InChIKey: MGRALPCQCKHHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
• 别名: 2-{4-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)carbonyl]-1-piperazinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0482823
• LogD (pH = 7.4): -0.90778995
• Log P: -0.90564203
• 摩尔折射率: 95.8509 cm^3
• 极化性: 35.81204 Å^3
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.42
• LOG S: -1.9
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 4