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

• ChemBase编号: 719906
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(cn(nc1)CC)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2cnn(c2)CC)C)ccc1OC
• InChI: InChI=1S/C22H34N4O2/c1-5-26-16-19(14-23-26)15-25-11-6-7-20(17-25)24(2)12-10-18-8-9-21(27-3)22(13-18)28-4/h8-9,13-14,16,20H,5-7,10-12,15,17H2,1-4H3
• InChIKey: WIUKFUIEFWAQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1-ethylpyrazol-4-yl)methyl]-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1-ethyl-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): -0.6324383
• LogD (pH = 7.4): 0.71241856
• Log P: 2.8813114
• 摩尔折射率: 125.777 cm^3
• 极化性: 44.189438 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: 3.26
• LOG S: -2.42
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6