1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 772600
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(c(n(nc1)C)C)CN1C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1cnn(c1C)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c1-17-18(14-25-27(17)2)16-28-13-7-6-10-21(28)23(29)26-19-11-12-22(24-15-19)30-20-8-4-3-5-9-20/h3-5,8-9,11-12,14-15,21H,6-7,10,13,16H2,1-2H3,(H,26,29)
• InChIKey: YSJRSZFBYVEBFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.361528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0927372
• LogD (pH = 7.4): 3.300101
• Log P: 3.393744
• 摩尔折射率: 129.3004 cm^3
• 极化性: 44.56862 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: 3.89
• LOG S: -4.73
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6