1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-4-(4-methylphenoxy)piperidine

• ChemBase编号: 726698
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CCC(CC2)Oc2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C21H23N5O2/c1-15-3-9-18(10-4-15)28-19-11-13-26(14-12-19)21(27)17-7-5-16(6-8-17)20-22-24-25(2)23-20/h3-10,19H,11-14H2,1-2H3
• InChIKey: GECWTOPGIXNNBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5687952
• LogD (pH = 7.4): 3.5687954
• Log P: 3.5687954
• 摩尔折射率: 130.5334 cm^3
• 极化性: 40.768154 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.26
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4