4-[4-(3-chloropyridin-2-yl)piperazine-1-carbonyl]-1-cyclopropylpyrrolidin-2-one

• ChemBase编号: 585611
• 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(c3ncccc3Cl)CC2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCN(CC1)c1ncccc1Cl
• InChI: InChI=1S/C17H21ClN4O2/c18-14-2-1-5-19-16(14)20-6-8-21(9-7-20)17(24)12-10-15(23)22(11-12)13-3-4-13/h1-2,5,12-13H,3-4,6-11H2
• InChIKey: HROUMOMMIAHCFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-chloropyridin-2-yl)piperazine-1-carbonyl]-1-cyclopropylpyrrolidin-2-one
• IUPAC传统名: 4-[4-(3-chloropyridin-2-yl)piperazine-1-carbonyl]-1-cyclopropylpyrrolidin-2-one
• 别名: 4-{[4-(3-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): 0.78578544
• LogD (pH = 7.4): 0.84692025
• Log P: 0.84776235
• 摩尔折射率: 91.5773 cm^3
• 极化性: 34.85063 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: 0.81
• LOG S: -2.44
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3