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

• ChemBase编号: 347847
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1(C(=O)N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)cn(nc1)C(C)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2cnn(c2)C(C)C)C)ccc1OC
• InChI: InChI=1S/C23H34N4O3/c1-17(2)27-15-19(14-24-27)23(28)26-11-6-7-20(16-26)25(3)12-10-18-8-9-21(29-4)22(13-18)30-5/h8-9,13-15,17,20H,6-7,10-12,16H2,1-5H3
• InChIKey: GOFLYEBYDGFOTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.49336997
• LogD (pH = 7.4): 1.143628
• Log P: 2.6544821
• 摩尔折射率: 130.5249 cm^3
• 极化性: 45.504692 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.38
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5