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

• ChemBase编号: 566794
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1[nH]nc(c1)C
• Canonical SMILES: O=C(C1CCCCN1Cc1[nH]nc(c1)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-16-13-18(26-25-16)15-27-12-6-5-9-20(27)22(28)24-17-10-11-21(23-14-17)29-19-7-3-2-4-8-19/h2-4,7-8,10-11,13-14,20H,5-6,9,12,15H2,1H3,(H,24,28)(H,25,26)
• InChIKey: FSVUJCFDGQPGOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.35904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4165988
• LogD (pH = 7.4): 3.1001384
• Log P: 3.1218777
• 摩尔折射率: 113.4037 cm^3
• 极化性: 42.80716 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.92
• LOG S: -4.37
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6