2-(2,3-difluorophenyl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 522695
• 分子式: C17H22F2N2O
• 平均质量: 308.3661864
• 单一同位素质量: 308.17001977
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H22F2N2O/c1-12-5-2-3-8-21(12)14-10-20(11-14)16(22)9-13-6-4-7-15(18)17(13)19/h4,6-7,12,14H,2-3,5,8-11H2,1H3
• InChIKey: VCWPCFODLBELQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-difluorophenyl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone
• 别名: 1-{1-[(2,3-difluorophenyl)acetyl]-3-azetidinyl}-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.23150966
• LogD (pH = 7.4): 1.9969915
• Log P: 2.7106352
• 摩尔折射率: 81.6951 cm^3
• 极化性: 31.210133 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.81
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3