(2-{1-[2-(difluoromethoxy)benzoyl]piperidin-2-yl}ethyl)dimethylamine

• ChemBase编号: 763940
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: C(=O)(N1C(CCN(C)C)CCCC1)c1c(OC(F)F)cccc1
• Canonical SMILES: CN(CCC1CCCCN1C(=O)c1ccccc1OC(F)F)C
• InChI: InChI=1S/C17H24F2N2O2/c1-20(2)12-10-13-7-5-6-11-21(13)16(22)14-8-3-4-9-15(14)23-17(18)19/h3-4,8-9,13,17H,5-7,10-12H2,1-2H3
• InChIKey: PBGKGAGMTOBAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{1-[2-(difluoromethoxy)benzoyl]piperidin-2-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{1-[2-(difluoromethoxy)benzoyl]piperidin-2-yl}ethyl)dimethylamine
• 别名: (2-{1-[2-(difluoromethoxy)benzoyl]-2-piperidinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28219464
• LogD (pH = 7.4): 1.1715939
• Log P: 3.0290627
• 摩尔折射率: 86.0986 cm^3
• 极化性: 32.503315 Å^3
• 极化表面积: 32.78 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: 1.99
• LOG S: -3.28
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6