1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-(morpholin-3-yl)ethan-1-one

• ChemBase编号: 333005
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: C(=O)(N1CCN(Cc2cc(Cl)ccc2)CC1)CC1NCCOC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C(=O)CC1COCCN1
• InChI: InChI=1S/C17H24ClN3O2/c18-15-3-1-2-14(10-15)12-20-5-7-21(8-6-20)17(22)11-16-13-23-9-4-19-16/h1-3,10,16,19H,4-9,11-13H2
• InChIKey: YEJJBKHBLLRYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-(morpholin-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-(morpholin-3-yl)ethanone
• 别名: 3-{2-[4-(3-chlorobenzyl)-1-piperazinyl]-2-oxoethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8568071
• LogD (pH = 7.4): 0.58287185
• Log P: 1.1794311
• 摩尔折射率: 91.3052 cm^3
• 极化性: 35.949833 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.22
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4