(2S)-4-methyl-1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-2-(propan-2-yl)piperazine

• ChemBase编号: 765967
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(C(=O)N2[C@H](CN(CC2)C)C(C)C)nnn(c1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H27N5O/c1-16(2)21-15-25(3)11-12-27(21)22(28)20-14-26(24-23-20)13-18-9-6-8-17-7-4-5-10-19(17)18/h4-10,14,16,21H,11-13,15H2,1-3H3/t21-/m1/s1
• InChIKey: FVHANCALONOODH-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-2-(propan-2-yl)piperazine
• IUPAC传统名: (2S)-2-isopropyl-4-methyl-1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazine
• 别名: (2S)-2-isopropyl-4-methyl-1-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7739583
• LogD (pH = 7.4): 3.3168023
• Log P: 3.5692124
• 摩尔折射率: 122.3455 cm^3
• 极化性: 43.502735 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -2.9
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3