1-[4-(3-methylphenoxy)piperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 672442
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CCC(Oc3cc(ccc3)C)CC2)cc1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C21H23N5O2/c1-16-3-2-4-20(13-16)28-19-9-11-25(12-10-19)21(27)14-17-5-7-18(8-6-17)26-15-22-23-24-26/h2-8,13,15,19H,9-12,14H2,1H3
• InChIKey: JBTFBTJBJPHLIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylphenoxy)piperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(3-methylphenoxy)piperidin-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: 4-(3-methylphenoxy)-1-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4544604
• LogD (pH = 7.4): 2.4544606
• Log P: 2.4544606
• 摩尔折射率: 108.9415 cm^3
• 极化性: 41.06096 Å^3
• 极化表面积: 73.14 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: 2.96
• LOG S: -4.48
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5