1-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 705934
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C(=O)NC2CN(Cc3ccc(CC(C)C)cc3)CCC2)n(ncc1)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)c1ccnn1C)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)13-17-6-8-18(9-7-17)14-25-12-4-5-19(15-25)23-21(26)20-10-11-22-24(20)3/h6-11,16,19H,4-5,12-15H2,1-3H3,(H,23,26)
• InChIKey: VWBMQAOJOWMESA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyrazole-3-carboxamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.534022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9204524
• LogD (pH = 7.4): 2.671006
• Log P: 3.2936833
• 摩尔折射率: 117.4487 cm^3
• 极化性: 40.467037 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: -4.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5