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

• ChemBase编号: 529771
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: N1(C(=O)CC(C(=O)N2CCN(c3ncc(cc3)Cl)CC2)C1)C1CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C17H21ClN4O2/c18-13-1-4-15(19-10-13)20-5-7-21(8-6-20)17(24)12-9-16(23)22(11-12)14-2-3-14/h1,4,10,12,14H,2-3,5-9,11H2
• InChIKey: RYMYHPFLYPXSQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81555057
• LogD (pH = 7.4): 0.8473406
• Log P: 0.84776235
• 摩尔折射率: 91.5773 cm^3
• 极化性: 34.834976 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: 0.58
• LOG S: -2.24
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3