N-ethyl-N-methyl-6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 402185
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c([nH]nc1)C1CCN(c2ncc(C(=O)N(CC)C)cc2)CC1)c1ccccc1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCC(CC1)c1[nH]ncc1c1ccccc1)C
• InChI: InChI=1S/C23H27N5O/c1-3-27(2)23(29)19-9-10-21(24-15-19)28-13-11-18(12-14-28)22-20(16-25-26-22)17-7-5-4-6-8-17/h4-10,15-16,18H,3,11-14H2,1-2H3,(H,25,26)
• InChIKey: CRYHBASPPUOYMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-6-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: N-ethyl-N-methyl-6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.457037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0897045
• LogD (pH = 7.4): 3.176289
• Log P: 3.177521
• 摩尔折射率: 117.8273 cm^3
• 极化性: 44.690044 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.58
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5