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

• ChemBase编号: 536878
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1nn(cn1)CCC(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C16H22N6O/c1-14-3-2-4-15(11-14)12-20-7-9-21(10-8-20)16(23)5-6-22-13-17-18-19-22/h2-4,11,13H,5-10,12H2,1H3
• InChIKey: KDYUCPFLVHTOEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8738789
• LogD (pH = 7.4): 0.59435654
• Log P: 0.79313135
• 摩尔折射率: 101.6381 cm^3
• 极化性: 33.49672 Å^3
• 极化表面积: 67.15 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: 1.12
• LOG S: -2.45
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5