4-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-1-cyclopentylpyrrolidin-2-one

• ChemBase编号: 491599
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: N1(C(=O)CC(C(=O)N2CCN(c3ncc(cc3)Cl)CC2)C1)C1CCCC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C19H25ClN4O2/c20-15-5-6-17(21-12-15)22-7-9-23(10-8-22)19(26)14-11-18(25)24(13-14)16-3-1-2-4-16/h5-6,12,14,16H,1-4,7-11,13H2
• InChIKey: AWAIIQLVIWJZST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-1-cyclopentylpyrrolidin-2-one
• IUPAC传统名: 4-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-1-cyclopentylpyrrolidin-2-one
• 别名: 4-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]carbonyl}-1-cyclopentyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7046878
• LogD (pH = 7.4): 1.7364779
• Log P: 1.7368997
• 摩尔折射率: 100.7793 cm^3
• 极化性: 38.498734 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: 1.71
• LOG S: -3.41
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3