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

• ChemBase编号: 792429
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C1(C(=O)N2CCN(c3c(cncc3)C)CC2)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H25N5O2/c1-16-13-23-7-4-19(16)24-8-10-25(11-9-24)21(28)18-12-20(27)26(15-18)14-17-2-5-22-6-3-17/h2-7,13,18H,8-12,14-15H2,1H3
• InChIKey: IZVZMGSFXRLZLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.89013034
• LogD (pH = 7.4): -0.720537
• Log P: 0.2039177
• 摩尔折射率: 106.7447 cm^3
• 极化性: 40.407375 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: -0.16
• LOG S: -1.84
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4