2-methyl-N-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 865078
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(n(ncc1)C1CCN(Cc2nc(ccc2)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C23H27N5O/c1-17-6-3-4-9-21(17)23(29)26-22-10-13-24-28(22)20-11-14-27(15-12-20)16-19-8-5-7-18(2)25-19/h3-10,13,20H,11-12,14-16H2,1-2H3,(H,26,29)
• InChIKey: JGLQKJIFNKZAEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 2-methyl-N-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 2-methyl-N-(1-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.271534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91743654
• LogD (pH = 7.4): 2.525174
• Log P: 2.8421519
• 摩尔折射率: 126.7655 cm^3
• 极化性: 43.738968 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -5.35
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5