1-{3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 757972
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N2CCN(c3ncccc3C)CC2)ccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C21H24N4O2/c1-16-5-3-9-22-20(16)23-11-13-24(14-12-23)21(27)17-6-2-7-18(15-17)25-10-4-8-19(25)26/h2-3,5-7,9,15H,4,8,10-14H2,1H3
• InChIKey: XJVIONXJRMFBIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(3-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}phenyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0693151
• LogD (pH = 7.4): 2.113397
• Log P: 2.228464
• 摩尔折射率: 105.5504 cm^3
• 极化性: 39.233498 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: -2.24
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3