1-(prop-2-en-1-yl)-4-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 608440
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C1(C(=O)N2CCN(CC2)CCc2ccncc2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C19H26N4O2/c1-2-8-23-15-17(14-18(23)24)19(25)22-12-10-21(11-13-22)9-5-16-3-6-20-7-4-16/h2-4,6-7,17H,1,5,8-15H2
• InChIKey: CFBGFUKAPQNBQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(prop-2-en-1-yl)-4-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-(prop-2-en-1-yl)-4-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-allyl-4-{[4-(2-pyridin-4-ylethyl)piperazin-1-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4292885
• LogD (pH = 7.4): -0.07991434
• Log P: 0.036959555
• 摩尔折射率: 97.2796 cm^3
• 极化性: 37.37929 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.32
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6