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

• ChemBase编号: 442634
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(nnn(c1)CCN(CCC(c1ccccc1)C)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CC(c1ccccc1)CCN(CCn1nnc(c1)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C21H32N6O/c1-18(19-7-5-4-6-8-19)9-10-24(2)13-16-27-17-20(22-23-27)21(28)26-14-11-25(3)12-15-26/h4-8,17-18H,9-16H2,1-3H3
• InChIKey: JXCZEBQQPIBBDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1056569
• LogD (pH = 7.4): 0.49294838
• Log P: 2.314559
• 摩尔折射率: 124.4046 cm^3
• 极化性: 42.962288 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.22
• LOG S: -1.84
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 8