1-[(2-ethylpyrimidin-5-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 859079
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H27N5O2/c1-2-22-25-14-18(15-26-22)17-29-12-10-19(11-13-29)24(30)28-20-8-9-23(27-16-20)31-21-6-4-3-5-7-21/h3-9,14-16,19H,2,10-13,17H2,1H3,(H,28,30)
• InChIKey: WYXXFWTTWOBPRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-[(2-ethyl-5-pyrimidinyl)methyl]-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3211026
• LogD (pH = 7.4): 3.039198
• Log P: 3.5319314
• 摩尔折射率: 121.5729 cm^3
• 极化性: 46.054157 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: 3.01
• LOG S: -4.88
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6