N-[2-(3-methoxyphenyl)-1-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}ethyl]-N,3-dimethylbutanamide

• ChemBase编号: 529680
• 分子式: C28H42N4O3
• 平均质量: 482.65808
• 单一同位素质量: 482.32569122
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)CC(C)C)C)Cc3cc(OC)ccc3)CC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)c1[nH]nc(c1)CC(C)C
• InChI: InChI=1S/C28H42N4O3/c1-19(2)14-23-18-25(30-29-23)28(34)32-12-10-22(11-13-32)26(31(5)27(33)15-20(3)4)17-21-8-7-9-24(16-21)35-6/h7-9,16,18-20,22,26H,10-15,17H2,1-6H3,(H,29,30)
• InChIKey: ZSUQNBOIRBDFIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.753228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1204324
• LogD (pH = 7.4): 4.118696
• Log P: 4.120572
• 摩尔折射率: 140.6805 cm^3
• 极化性: 53.79343 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.75
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7