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

• ChemBase编号: 741881
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(n(ccn1)CC)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2nccn2CC)C)ccc1OC
• InChI: InChI=1S/C22H34N4O2/c1-5-26-14-11-23-22(26)17-25-12-6-7-19(16-25)24(2)13-10-18-8-9-20(27-3)21(15-18)28-4/h8-9,11,14-15,19H,5-7,10,12-13,16-17H2,1-4H3
• InChIKey: XPTIYWRWNCKLBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1-ethylimidazol-2-yl)methyl]-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1-ethyl-1H-imidazol-2-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): -1.3055847
• LogD (pH = 7.4): 0.4710136
• Log P: 2.6318238
• 摩尔折射率: 114.0521 cm^3
• 极化性: 44.197018 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: 2.99
• LOG S: -2.37
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6