1-[4-(3-chloropyridin-2-yl)piperazin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 509831
• 分子式: C15H21ClN4O
• 平均质量: 308.80644
• 单一同位素质量: 308.14038899
• SMILES: N1(C(=O)CN2CCCC2)CCN(c2ncccc2Cl)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1Cl)CN1CCCC1
• InChI: InChI=1S/C15H21ClN4O/c16-13-4-3-5-17-15(13)20-10-8-19(9-11-20)14(21)12-18-6-1-2-7-18/h3-5H,1-2,6-12H2
• InChIKey: LJKQFBVNYPEXEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-chloropyridin-2-yl)piperazin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-chloropyridin-2-yl)piperazin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: 1-(3-chloropyridin-2-yl)-4-(pyrrolidin-1-ylacetyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1195081
• LogD (pH = 7.4): 0.70833147
• Log P: 1.4334294
• 摩尔折射率: 84.7393 cm^3
• 极化性: 32.167286 Å^3
• 极化表面积: 39.68 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: 1.9
• LOG S: -3.08
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3