1-(2-ethoxyethyl)-4-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperazine

• ChemBase编号: 455903
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2CCN(CC2)CCOCC)cc1
• Canonical SMILES: CCOCCN1CCN(CC1)C(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C18H26N6O2/c1-3-26-13-12-22-8-10-23(11-9-22)18(25)17-6-4-16(5-7-17)14-24-15(2)19-20-21-24/h4-7H,3,8-14H2,1-2H3
• InChIKey: HZFPZSSZXWYDBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-4-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperazine
• IUPAC传统名: 1-(2-ethoxyethyl)-4-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperazine
• 别名: 1-(2-ethoxyethyl)-4-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6602148
• LogD (pH = 7.4): 0.5585629
• Log P: 0.655194
• 摩尔折射率: 113.3019 cm^3
• 极化性: 37.587505 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.54
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7