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

• ChemBase编号: 347002
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(C(=O)N2[C@H](CN(CC2)C)C(C)C)nnn(c1)CCCc1ccccc1
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)C(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C20H29N5O/c1-16(2)19-15-23(3)12-13-25(19)20(26)18-14-24(22-21-18)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,14,16,19H,7,10-13,15H2,1-3H3/t19-/m1/s1
• InChIKey: UQEDAGWSBWALHN-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]-2-(propan-2-yl)piperazine
• IUPAC传统名: (2S)-2-isopropyl-4-methyl-1-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]piperazine
• 别名: (2S)-2-isopropyl-4-methyl-1-{[1-(3-phenylpropyl)-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): 1.5160775
• LogD (pH = 7.4): 3.0598085
• Log P: 3.3129656
• 摩尔折射率: 115.2513 cm^3
• 极化性: 39.594414 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.17
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5