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

• ChemBase编号: 368287
• 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)Cc1cn(nc1)C
• Canonical SMILES: O=C(C1CCCCN1Cc1cnn(c1)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-26-15-17(13-24-26)16-27-12-6-5-9-20(27)22(28)25-18-10-11-21(23-14-18)29-19-7-3-2-4-8-19/h2-4,7-8,10-11,13-15,20H,5-6,9,12,16H2,1H3,(H,25,28)
• InChIKey: VWRNRCAIDVAFLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.361521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1046157
• LogD (pH = 7.4): 3.1362624
• Log P: 3.1941826
• 摩尔折射率: 124.1507 cm^3
• 极化性: 42.805973 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.2
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6