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

• ChemBase编号: 334441
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: C1(C(=O)N2CCN(c3ccc(cc3)F)CC2)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C21H23FN4O2/c22-18-1-3-19(4-2-18)24-9-11-25(12-10-24)21(28)17-13-20(27)26(15-17)14-16-5-7-23-8-6-16/h1-8,17H,9-15H2
• InChIKey: OHVCOIBCMRIXJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9403261
• LogD (pH = 7.4): 1.0492392
• Log P: 1.0508707
• 摩尔折射率: 104.0768 cm^3
• 极化性: 39.223618 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: 3
• 质子供体: 0
• Log P: 0.45
• LOG S: -1.07
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4