1-cyclopropyl-4-[4-(2-methylpyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 434234
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)CC(C(=O)N2CCN(c3cc(ncc3)C)CC2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C18H24N4O2/c1-13-10-16(4-5-19-13)20-6-8-21(9-7-20)18(24)14-11-17(23)22(12-14)15-2-3-15/h4-5,10,14-15H,2-3,6-9,11-12H2,1H3
• InChIKey: AVMQZLJDCSNNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[4-(2-methylpyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[4-(2-methylpyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[4-(2-methyl-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): -1.6672624
• LogD (pH = 7.4): -1.4702317
• Log P: -0.21936968
• 摩尔折射率: 91.0505 cm^3
• 极化性: 34.678642 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: -0.01
• LOG S: -2.9
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3