N-ethyl-6-[4-(3-fluorophenoxy)piperidin-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 860182
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(c1cnc(N2CCC(Oc3cc(F)ccc3)CC2)cc1)N(CC)C
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCC(CC1)Oc1cccc(c1)F)C
• InChI: InChI=1S/C20H24FN3O2/c1-3-23(2)20(25)15-7-8-19(22-14-15)24-11-9-17(10-12-24)26-18-6-4-5-16(21)13-18/h4-8,13-14,17H,3,9-12H2,1-2H3
• InChIKey: QELFMJBYGVMTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[4-(3-fluorophenoxy)piperidin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[4-(3-fluorophenoxy)piperidin-1-yl]-N-methylpyridine-3-carboxamide
• 别名: N-ethyl-6-[4-(3-fluorophenoxy)-1-piperidinyl]-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.820404
• LogD (pH = 7.4): 2.9065623
• Log P: 2.9077883
• 摩尔折射率: 100.4642 cm^3
• 极化性: 37.348656 Å^3
• 极化表面积: 45.67 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: 2.59
• LOG S: -4.02
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5