[(4-methoxy-2,5-dimethylphenyl)methyl](methyl){2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine

• ChemBase编号: 726652
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: c1(nnn(c1)CCN(Cc1cc(c(cc1C)OC)C)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN(CCn1nnc(c1)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C21H32N6O2/c1-16-13-20(29-5)17(2)12-18(16)14-25(4)8-11-27-15-19(22-23-27)21(28)26-9-6-24(3)7-10-26/h12-13,15H,6-11,14H2,1-5H3
• InChIKey: DHMOJCVJURYVHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-2,5-dimethylphenyl)methyl](methyl){2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine
• IUPAC传统名: [(4-methoxy-2,5-dimethylphenyl)methyl](methyl){2-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}amine
• 别名: (4-methoxy-2,5-dimethylbenzyl)methyl(2-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7644011
• LogD (pH = 7.4): 1.0852224
• Log P: 2.1634815
• 摩尔折射率: 127.0456 cm^3
• 极化性: 43.56504 Å^3
• 极化表面积: 66.73 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: 7
• 质子供体: 0
• Log P: 2.08
• LOG S: -1.36
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6