3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 653585
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CCc1[nH]nc(c1C)C)C
• InChI: InChI=1S/C24H36N4O/c1-17(2)14-20-7-9-21(10-8-20)15-28-13-5-6-22(16-28)25-24(29)12-11-23-18(3)19(4)26-27-23/h7-10,17,22H,5-6,11-16H2,1-4H3,(H,25,29)(H,26,27)
• InChIKey: OXWMNYJGCAYIHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.558082
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4865049
• LogD (pH = 7.4): 3.2612834
• Log P: 4.0836253
• 摩尔折射率: 120.6718 cm^3
• 极化性: 46.132072 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.21
• LOG S: -5.06
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7