2-{4-[(2,3-difluoro-6-methoxyphenyl)methyl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 720324
• 分子式: C19H27F2N3O2
• 平均质量: 367.4333864
• 单一同位素质量: 367.20713356
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCN(CC(=O)N2CCCCC2)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCN(CC1)CC(=O)N1CCCCC1)F)F
• InChI: InChI=1S/C19H27F2N3O2/c1-26-17-6-5-16(20)19(21)15(17)13-22-9-11-23(12-10-22)14-18(25)24-7-3-2-4-8-24/h5-6H,2-4,7-14H2,1H3
• InChIKey: QBGHVIAVRBVMBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,3-difluoro-6-methoxyphenyl)methyl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(2,3-difluoro-6-methoxyphenyl)methyl]piperazin-1-yl}-1-(piperidin-1-yl)ethanone
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.747892
• LogD (pH = 7.4): 1.79745
• Log P: 1.8582537
• 摩尔折射率: 97.389 cm^3
• 极化性: 37.114277 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.56
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5