1-(5-chloropyridin-2-yl)-4-(2,3-difluoro-6-methoxybenzoyl)piperazine

• ChemBase编号: 777430
• 分子式: C17H16ClF2N3O2
• 平均质量: 367.7776464
• 单一同位素质量: 367.08991089
• SMILES: c1(C(=O)N2CCN(c3ncc(cc3)Cl)CC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCN(CC1)c1ccc(cn1)Cl)F)F
• InChI: InChI=1S/C17H16ClF2N3O2/c1-25-13-4-3-12(19)16(20)15(13)17(24)23-8-6-22(7-9-23)14-5-2-11(18)10-21-14/h2-5,10H,6-9H2,1H3
• InChIKey: VPAPJWBRMXJZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-(2,3-difluoro-6-methoxybenzoyl)piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-(2,3-difluoro-6-methoxybenzoyl)piperazine
• 别名: 1-(5-chloro-2-pyridinyl)-4-(2,3-difluoro-6-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.085829
• LogD (pH = 7.4): 3.1176186
• Log P: 3.1180403
• 摩尔折射率: 91.3358 cm^3
• 极化性: 33.541317 Å^3
• 极化表面积: 45.67 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: 1.89
• LOG S: -3.5
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3