(2S)-4-methyl-N-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-phenylpiperazine-1-carboxamide

• ChemBase编号: 784351
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(nnnc1C)c1cc(NC(=O)N2[C@H](CN(CC2)C)c2ccccc2)ccc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)C(=O)Nc1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C20H23N7O/c1-15-22-23-24-27(15)18-10-6-9-17(13-18)21-20(28)26-12-11-25(2)14-19(26)16-7-4-3-5-8-16/h3-10,13,19H,11-12,14H2,1-2H3,(H,21,28)/t19-/m1/s1
• InChIKey: ZTORVXVHPWNHMO-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-N-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-phenylpiperazine-1-carboxamide
• IUPAC传统名: (2S)-4-methyl-N-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-2-phenylpiperazine-1-carboxamide
• 别名: (2S)-4-methyl-N-[3-(5-methyl-1H-tetrazol-1-yl)phenyl]-2-phenylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.086223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6318151
• LogD (pH = 7.4): 1.9782218
• Log P: 2.1166117
• 摩尔折射率: 111.0996 cm^3
• 极化性: 41.189598 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.39
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3