N-[4-(2-fluorophenoxy)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 627136
• 分子式: C25H26FN3O2
• 平均质量: 419.4912432
• 单一同位素质量: 419.20090531
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C25H26FN3O2/c1-18-5-4-6-21(27-18)17-29-15-13-19(14-16-29)25(30)28-20-9-11-22(12-10-20)31-24-8-3-2-7-23(24)26/h2-12,19H,13-17H2,1H3,(H,28,30)
• InChIKey: YXBMZKHMWBSPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9663799
• LogD (pH = 7.4): 3.6429527
• Log P: 4.060214
• 摩尔折射率: 119.6295 cm^3
• 极化性: 45.64685 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.44
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6