1-cyclopropyl-4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 408973
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CC(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H26N4O2/c1-13-9-17(10-14(2)20-13)21-5-7-22(8-6-21)19(25)15-11-18(24)23(12-15)16-3-4-16/h9-10,15-16H,3-8,11-12H2,1-2H3
• InChIKey: SHNMTUHAYAZAIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9994031
• LogD (pH = 7.4): -1.7000732
• Log P: -0.08799951
• 摩尔折射率: 95.642 cm^3
• 极化性: 36.440456 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 0.45
• LOG S: -2.08
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3