methyl[(1S)-1-phenylethyl]{[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}amine

• ChemBase编号: 545127
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: n1n(cc(n1)CN([C@H](c1ccccc1)C)C)C1CCNCC1
• Canonical SMILES: C[C@@H](c1ccccc1)N(Cc1nnn(c1)C1CCNCC1)C
• InChI: InChI=1S/C17H25N5/c1-14(15-6-4-3-5-7-15)21(2)12-16-13-22(20-19-16)17-8-10-18-11-9-17/h3-7,13-14,17-18H,8-12H2,1-2H3/t14-/m0/s1
• InChIKey: HZFQUVBDBVUFFZ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1S)-1-phenylethyl]{[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}amine
• IUPAC传统名: methyl[(1S)-1-phenylethyl]{[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]methyl}amine
• 别名: (1S)-N-methyl-1-phenyl-N-[(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9581318
• LogD (pH = 7.4): -0.942262
• Log P: 1.827905
• 摩尔折射率: 100.5267 cm^3
• 极化性: 34.67463 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.22
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5