2-methyl-N-(1-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 498363
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(ccc2)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C24H28N4O/c1-18-6-5-8-20(16-18)17-27-14-11-21(12-15-27)28-23(10-13-25-28)26-24(29)22-9-4-3-7-19(22)2/h3-10,13,16,21H,11-12,14-15,17H2,1-2H3,(H,26,29)
• InChIKey: YGCPIEQOAOYZFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2716787
• LogD (pH = 7.4): 2.9462929
• Log P: 4.3604035
• 摩尔折射率: 129.8943 cm^3
• 极化性: 44.64925 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5