N-[4-(2-fluorophenoxy)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 363976
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnc(nc1)C)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C24H25FN4O2/c1-17-26-14-18(15-27-17)16-29-12-10-19(11-13-29)24(30)28-20-6-8-21(9-7-20)31-23-5-3-2-4-22(23)25/h2-9,14-15,19H,10-13,16H2,1H3,(H,28,30)
• InChIKey: TXSOXMJIMIUGFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-[(2-methyl-5-pyrimidinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3926891
• LogD (pH = 7.4): 3.120292
• Log P: 3.637324
• 摩尔折射率: 119.0058 cm^3
• 极化性: 44.762096 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.03
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6