1-(2,6-dimethylpyrimidine-4-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 559389
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cnc(Oc4ccccc4)cc3)CC2)nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC(CC1)C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H25N5O3/c1-16-14-21(27-17(2)26-16)24(31)29-12-10-18(11-13-29)23(30)28-19-8-9-22(25-15-19)32-20-6-4-3-5-7-20/h3-9,14-15,18H,10-13H2,1-2H3,(H,28,30)
• InChIKey: MOMSWOWTFIJPHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyrimidine-4-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2,6-dimethylpyrimidine-4-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7875473
• LogD (pH = 7.4): 2.787665
• Log P: 2.7876678
• 摩尔折射率: 121.4946 cm^3
• 极化性: 45.466682 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -6.09
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5