N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-amine

• ChemBase编号: 780696
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: c1(C(=O)N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: COc1ccc(cc1OC)CCN(C1CCCN(C1)C(=O)c1[nH]nc(c1)CC(C)C)C
• InChI: InChI=1S/C24H36N4O3/c1-17(2)13-19-15-21(26-25-19)24(29)28-11-6-7-20(16-28)27(3)12-10-18-8-9-22(30-4)23(14-18)31-5/h8-9,14-15,17,20H,6-7,10-13,16H2,1-5H3,(H,25,26)
• InChIKey: AKCHYIFVAJTLBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 9.809179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09328794
• LogD (pH = 7.4): 1.7288011
• Log P: 2.9180346
• 摩尔折射率: 124.387 cm^3
• 极化性: 47.346912 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.31
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6