1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 825907
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1nn(cn1)CCCC(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C17H24N6O/c1-15-4-2-5-16(12-15)13-21-8-10-22(11-9-21)17(24)6-3-7-23-14-18-19-20-23/h2,4-5,12,14H,3,6-11,13H2,1H3
• InChIKey: WQRRKROFRWPDJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 1-(3-methylbenzyl)-4-[4-(1H-tetrazol-1-yl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5852183
• LogD (pH = 7.4): 0.88301754
• Log P: 1.0817926
• 摩尔折射率: 106.3931 cm^3
• 极化性: 35.334965 Å^3
• 极化表面积: 67.15 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: 1.33
• LOG S: -2.73
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6