1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 483913
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H27N5O2/c1-2-23-26-14-18(15-27-23)17-29-12-9-19(10-13-29)24(30)28-20-5-7-21(8-6-20)31-22-4-3-11-25-16-22/h3-8,11,14-16,19H,2,9-10,12-13,17H2,1H3,(H,28,30)
• InChIKey: REAPEZXGVWOYJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-[(2-ethyl-5-pyrimidinyl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.431654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6192191
• LogD (pH = 7.4): 2.3921895
• Log P: 2.9055562
• 摩尔折射率: 121.2594 cm^3
• 极化性: 46.049652 Å^3
• 极化表面积: 80.24 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: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.23
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6