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

• ChemBase编号: 672042
• 分子式: C25H27FN4O2
• 平均质量: 434.5058832
• 单一同位素质量: 434.21180434
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C25H27FN4O2/c1-2-24-27-15-18(16-28-24)17-30-13-11-19(12-14-30)25(31)29-20-7-9-21(10-8-20)32-23-6-4-3-5-22(23)26/h3-10,15-16,19H,2,11-14,17H2,1H3,(H,29,31)
• InChIKey: VDGVLQCINIQFSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• 别名: 1-[(2-ethyl-5-pyrimidinyl)methyl]-N-[4-(2-fluorophenoxy)phenyl]-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): 2.047852
• LogD (pH = 7.4): 3.7737617
• Log P: 4.286294
• 摩尔折射率: 123.6327 cm^3
• 极化性: 46.601074 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.42
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6