N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,6-dimethylpyrazin-2-yl)-N-methylpiperidin-3-amine

• ChemBase编号: 376919
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)nc(cnc1C)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2nc(C)cnc2C)C)ccc1OC
• InChI: InChI=1S/C22H32N4O2/c1-16-14-23-17(2)22(24-16)26-11-6-7-19(15-26)25(3)12-10-18-8-9-20(27-4)21(13-18)28-5/h8-9,13-14,19H,6-7,10-12,15H2,1-5H3
• InChIKey: FRQCKUJAHNTKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,6-dimethylpyrazin-2-yl)-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,6-dimethylpyrazin-2-yl)-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,6-dimethyl-2-pyrazinyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6653862
• LogD (pH = 7.4): 0.71118844
• Log P: 2.6851435
• 摩尔折射率: 113.1936 cm^3
• 极化性: 43.288353 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.78
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7