N-(4-methoxy-2-methylphenyl)-3-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}propanamide

• ChemBase编号: 658685
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1[nH]nc(c1)CC(C)C
• InChI: InChI=1S/C24H34N4O3/c1-16(2)12-19-14-22(27-26-19)24(30)28-11-5-6-18(15-28)7-10-23(29)25-21-9-8-20(31-4)13-17(21)3/h8-9,13-14,16,18H,5-7,10-12,15H2,1-4H3,(H,25,29)(H,26,27)
• InChIKey: WBAOPIDDUGZNLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-{1-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}propanamide
• 别名: 3-{1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.752989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6330643
• LogD (pH = 7.4): 3.631327
• Log P: 3.6332037
• 摩尔折射率: 124.1254 cm^3
• 极化性: 46.346004 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -6.14
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6