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

• ChemBase编号: 865314
• 分子式: C17H23F2N3O2
• 平均质量: 339.3802264
• 单一同位素质量: 339.17583343
• SMILES: C(=O)(N1CCN(Cc2cc(c(cc2)F)F)CC1)CC1OCCNC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc(c(c1)F)F)CC1OCCNC1
• InChI: InChI=1S/C17H23F2N3O2/c18-15-2-1-13(9-16(15)19)12-21-4-6-22(7-5-21)17(23)10-14-11-20-3-8-24-14/h1-2,9,14,20H,3-8,10-12H2
• InChIKey: CHYNGFAWCRYBCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3059216
• LogD (pH = 7.4): -0.22526956
• Log P: 0.86079025
• 摩尔折射率: 86.9332 cm^3
• 极化性: 33.471954 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: 0.07
• LOG S: -3.04
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4