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

• ChemBase编号: 752577
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c1-2-28-17-18(14-25-28)16-27-13-7-6-10-21(27)23(29)26-19-11-12-22(24-15-19)30-20-8-4-3-5-9-20/h3-5,8-9,11-12,14-15,17,21H,2,6-7,10,13,16H2,1H3,(H,26,29)
• InChIKey: LRCAOTPILDNMRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.361519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5190358
• LogD (pH = 7.4): 3.5004883
• Log P: 3.5509906
• 摩尔折射率: 128.8993 cm^3
• 极化性: 44.6473 Å^3
• 极化表面积: 72.28 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: 4.2
• LOG S: -4.57
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6