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

• ChemBase编号: 688093
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1cnc(nc1)CCC
• Canonical SMILES: CCCc1ncc(cn1)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-2-8-23-26-15-19(16-27-23)18-30-14-7-6-11-22(30)25(31)29-20-12-13-24(28-17-20)32-21-9-4-3-5-10-21/h3-5,9-10,12-13,15-17,22H,2,6-8,11,14,18H2,1H3,(H,29,31)
• InChIKey: LIWRKWAGODORBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-phenoxypyridin-3-yl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-2-carboxamide
• IUPAC传统名: N-(6-phenoxypyridin-3-yl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-2-carboxamide
• 别名: N-(6-phenoxy-3-pyridinyl)-1-[(2-propyl-5-pyrimidinyl)methyl]-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): 3.6265836
• LogD (pH = 7.4): 4.3629694
• Log P: 4.388373
• 摩尔折射率: 125.7639 cm^3
• 极化性: 47.896164 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.01
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6