2-(4-methylpiperazine-1-carbonyl)-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)morpholine

• ChemBase编号: 532608
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(C(=O)N2CCN(CC2)C)OCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1OCCN(C1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C17H23N7O2/c1-21-7-9-22(10-8-21)16(25)15-13-23(11-12-26-15)17-18-19-20-24(17)14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3
• InChIKey: CRCBBHTXZANSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpiperazine-1-carbonyl)-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)morpholine
• IUPAC传统名: 2-(4-methylpiperazine-1-carbonyl)-4-(1-phenyl-1,2,3,4-tetrazol-5-yl)morpholine
• 别名: 2-[(4-methyl-1-piperazinyl)carbonyl]-4-(1-phenyl-1H-tetrazol-5-yl)morpholine

理论计算性质

JChem

• Acid pKa: 17.614836
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.54916763
• LogD (pH = 7.4): 0.66620624
• Log P: 0.76193225
• 摩尔折射率: 99.4649 cm^3
• 极化性: 37.202873 Å^3
• 极化表面积: 79.62 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: 6
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.13
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3