N-(1-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide

• ChemBase编号: 620560
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)CC)NC(=O)c1c(C)cccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C25H30N4O/c1-3-20-8-10-21(11-9-20)18-28-16-13-22(14-17-28)29-24(12-15-26-29)27-25(30)23-7-5-4-6-19(23)2/h4-12,15,22H,3,13-14,16-18H2,1-2H3,(H,27,30)
• InChIKey: QUECPZHDUKZAFP-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.7912507
• LogD (pH = 7.4): 3.5014343
• Log P: 4.804972
• 摩尔折射率: 134.4953 cm^3
• 极化性: 46.493122 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.21
• LOG S: -6.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5