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

• ChemBase编号: 720321
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: c1(nnn(c1)CCN(Cc1c2c(c(cc1)OC)cccc2)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN(CCn1nnc(c1)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C23H30N6O2/c1-26-10-13-28(14-11-26)23(30)21-17-29(25-24-21)15-12-27(2)16-18-8-9-22(31-3)20-7-5-4-6-19(18)20/h4-9,17H,10-16H2,1-3H3
• InChIKey: BAXAWIFXGZQNJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0704627
• LogD (pH = 7.4): 0.7083682
• Log P: 2.1261156
• 摩尔折射率: 133.4134 cm^3
• 极化性: 47.535286 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: 2.31
• LOG S: -1.43
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6