1-cyclopropyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 595454
• 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(Cc3cnccc3)CC2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H24N4O2/c23-17-10-15(13-22(17)16-3-4-16)18(24)21-8-6-20(7-9-21)12-14-2-1-5-19-11-14/h1-2,5,11,15-16H,3-4,6-10,12-13H2
• InChIKey: HPDBJGCURVMLAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[4-(3-pyridinylmethyl)-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): -1.4301835
• LogD (pH = 7.4): -0.5550436
• Log P: -0.5173869
• 摩尔折射率: 90.5731 cm^3
• 极化性: 35.133564 Å^3
• 极化表面积: 56.75 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: 0
• Log P: -0.74
• LOG S: -0.97
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4