1-(4-methylpiperazin-1-yl)-3-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]propan-1-one

• ChemBase编号: 332832
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C20H29N7O/c1-24-12-14-25(15-13-24)19(28)10-9-17-6-5-11-26(16-17)20-21-22-23-27(20)18-7-3-2-4-8-18/h2-4,7-8,17H,5-6,9-16H2,1H3
• InChIKey: VENYDMPIFFSPJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)-3-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)-3-[1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]propan-1-one
• 别名: 1-methyl-4-{3-[1-(1-phenyl-1H-tetrazol-5-yl)piperidin-3-yl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.50972193
• LogD (pH = 7.4): 1.9119072
• Log P: 2.0747275
• 摩尔折射率: 112.0415 cm^3
• 极化性: 42.009537 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.26
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5