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

• ChemBase编号: 847845
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H27N5O2/c1-2-22-25-14-18(15-26-22)17-29-13-7-6-10-21(29)24(30)28-19-11-12-23(27-16-19)31-20-8-4-3-5-9-20/h3-5,8-9,11-12,14-16,21H,2,6-7,10,13,17H2,1H3,(H,28,30)
• InChIKey: PVQFUXOEVVUBGN-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-2-carboxamide
• IUPAC传统名: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-[(2-ethyl-5-pyrimidinyl)methyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.361514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2051573
• LogD (pH = 7.4): 3.9426486
• Log P: 3.968134
• 摩尔折射率: 121.1629 cm^3
• 极化性: 46.05405 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: 4.13
• LOG S: -4.6
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6