5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 378162
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: c1(oc(cc1)CN1CC(CCc2c(F)cccc2F)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C20H24F2N2O2/c1-23-20(25)19-10-8-15(26-19)13-24-11-3-4-14(12-24)7-9-16-17(21)5-2-6-18(16)22/h2,5-6,8,10,14H,3-4,7,9,11-13H2,1H3,(H,23,25)
• InChIKey: CJHVJYYPUMHFQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-methylfuran-2-carboxamide
• 别名: 5-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.807005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0072168
• LogD (pH = 7.4): 2.7733865
• Log P: 3.4928908
• 摩尔折射率: 97.1876 cm^3
• 极化性: 36.29363 Å^3
• 极化表面积: 45.48 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: 1
• Log P: 3.26
• LOG S: -4.63
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6