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

• ChemBase编号: 698468
• 分子式: C17H22Cl2N2O3
• 平均质量: 373.27418
• 单一同位素质量: 372.10074793
• SMILES: N1(C(=O)COCC2OCCC2)CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(c(c1)Cl)Cl)COCC1CCCO1
• InChI: InChI=1S/C17H22Cl2N2O3/c18-15-4-3-13(10-16(15)19)20-5-7-21(8-6-20)17(22)12-23-11-14-2-1-9-24-14/h3-4,10,14H,1-2,5-9,11-12H2
• InChIKey: DSOUWLZXOVZVHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethoxy)ethanone
• 别名: 1-(3,4-dichlorophenyl)-4-[(tetrahydro-2-furanylmethoxy)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 19.795364
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6078446
• LogD (pH = 7.4): 2.6078603
• Log P: 2.6078603
• 摩尔折射率: 95.1256 cm^3
• 极化性: 36.69989 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.07
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5