1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 362639
• 分子式: C21H31F2N3O
• 平均质量: 379.4871464
• 单一同位素质量: 379.24351907
• SMILES: N1(C(=O)CCN2CCN(CC2)C)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CN1CCN(CC1)CCC(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H31F2N3O/c1-24-11-13-25(14-12-24)10-8-21(27)26-9-2-3-18(16-26)5-4-17-6-7-19(22)20(23)15-17/h6-7,15,18H,2-5,8-14,16H2,1H3
• InChIKey: GJIPJHMBIAAZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}-3-oxopropyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.028727353
• LogD (pH = 7.4): 1.7070106
• Log P: 2.9163787
• 摩尔折射率: 104.7812 cm^3
• 极化性: 40.002876 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6