(1-{1-[2-(difluoromethoxy)benzoyl]piperidin-4-yl}ethyl)dimethylamine

• ChemBase编号: 636430
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: C(=O)(c1c(OC(F)F)cccc1)N1CCC(C(N(C)C)C)CC1
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1CCC(CC1)C(N(C)C)C)F
• InChI: InChI=1S/C17H24F2N2O2/c1-12(20(2)3)13-8-10-21(11-9-13)16(22)14-6-4-5-7-15(14)23-17(18)19/h4-7,12-13,17H,8-11H2,1-3H3
• InChIKey: XBFKUCSRPYPTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[2-(difluoromethoxy)benzoyl]piperidin-4-yl}ethyl)dimethylamine
• IUPAC传统名: (1-{1-[2-(difluoromethoxy)benzoyl]piperidin-4-yl}ethyl)dimethylamine
• 别名: (1-{1-[2-(difluoromethoxy)benzoyl]-4-piperidinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.51306677
• LogD (pH = 7.4): 0.41839576
• Log P: 2.944307
• 摩尔折射率: 86.0898 cm^3
• 极化性: 32.503345 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.16
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5