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

• ChemBase编号: 841038
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C1(C(=O)N2CCN(c3ccncc3)CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccn1)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H23N5O2/c26-19-13-16(14-25(19)15-17-3-1-2-6-22-17)20(27)24-11-9-23(10-12-24)18-4-7-21-8-5-18/h1-8,16H,9-15H2
• InChIKey: ZOJDEBSNRFNFRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-ylmethyl)-4-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-4-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-(2-pyridinylmethyl)-4-{[4-(4-pyridinyl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2286489
• LogD (pH = 7.4): -1.0628816
• Log P: -0.2280318
• 摩尔折射率: 101.1813 cm^3
• 极化性: 38.64578 Å^3
• 极化表面积: 69.64 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: -0.62
• LOG S: -1.34
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4