N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methylpiperidin-3-amine

• ChemBase编号: 419588
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: c1(c(nn(c1)CC)C)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2cn(nc2C)CC)C)ccc1OC
• InChI: InChI=1S/C23H36N4O2/c1-6-27-16-20(18(2)24-27)15-26-12-7-8-21(17-26)25(3)13-11-19-9-10-22(28-4)23(14-19)29-5/h9-10,14,16,21H,6-8,11-13,15,17H2,1-5H3
• InChIKey: YYZIEBBJBGJZLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-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): -0.5507024
• LogD (pH = 7.4): 0.8289764
• Log P: 3.0126817
• 摩尔折射率: 130.3685 cm^3
• 极化性: 45.951668 Å^3
• 极化表面积: 42.76 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: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -2.68
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6