N,N-dimethyl-2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 325431
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c(N2CCC(c3c(c4cc(ccc4)C)cn[nH]3)CC2)nccc1)C(=O)N(C)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C23H27N5O/c1-16-6-4-7-18(14-16)20-15-25-26-21(20)17-9-12-28(13-10-17)22-19(8-5-11-24-22)23(29)27(2)3/h4-8,11,14-15,17H,9-10,12-13H2,1-3H3,(H,25,26)
• InChIKey: LYAFFPMVUDATJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: N,N-dimethyl-2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.456785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1900814
• LogD (pH = 7.4): 3.331962
• Log P: 3.3341346
• 摩尔折射率: 118.1199 cm^3
• 极化性: 44.612804 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.09
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4