1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 770164
• 分子式: C17H17Cl2N3O
• 平均质量: 350.24238
• 单一同位素质量: 349.07486754
• SMILES: N1(C(=O)Cc2cnccc2)CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(c(c1)Cl)Cl)Cc1cccnc1
• InChI: InChI=1S/C17H17Cl2N3O/c18-15-4-3-14(11-16(15)19)21-6-8-22(9-7-21)17(23)10-13-2-1-5-20-12-13/h1-5,11-12H,6-10H2
• InChIKey: IRSPASUXNBPVGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 1-(3,4-dichlorophenyl)-4-(3-pyridinylacetyl)piperazine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.77
• 极化表面积: 36.44 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8990104
• LogD (pH = 7.4): 2.9789133
• Log P: 2.9800603
• 摩尔折射率: 92.9825 cm^3
• 极化性: 35.466858 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3