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

• ChemBase编号: 759061
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nnn(c1)CCN(CCCc1ccccc1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN(CCCc1ccccc1)CCn1nnc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H30N6O/c1-23(10-6-9-18-7-4-3-5-8-18)13-16-26-17-19(21-22-26)20(27)25-14-11-24(2)12-15-25/h3-5,7-8,17H,6,9-16H2,1-2H3
• InChIKey: YEUMKNSLBFHNLC-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-phenylpropyl)amine
• IUPAC传统名: methyl({2-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl})(3-phenylpropyl)amine
• 别名: N-methyl-N-(2-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)-3-phenyl-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3804626
• LogD (pH = 7.4): 0.23393403
• Log P: 2.02754
• 摩尔折射率: 119.856 cm^3
• 极化性: 41.121716 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: 2.74
• LOG S: -1.53
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 8