3-(4-phenoxybenzoyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]piperidine

• ChemBase编号: 516429
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1n[nH]c(n1)CCN1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)Oc1ccccc1)C1CCCN(C1)CCc1nnn[nH]1
• InChI: InChI=1S/C21H23N5O2/c27-21(16-8-10-19(11-9-16)28-18-6-2-1-3-7-18)17-5-4-13-26(15-17)14-12-20-22-24-25-23-20/h1-3,6-11,17H,4-5,12-15H2,(H,22,23,24,25)
• InChIKey: BTNANUHWPVMISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-phenoxybenzoyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]piperidine
• IUPAC传统名: 3-(4-phenoxybenzoyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]piperidine
• 别名: (4-phenoxyphenyl){1-[2-(1H-tetrazol-5-yl)ethyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 4.644045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9274554
• LogD (pH = 7.4): 1.0607015
• Log P: 0.9669278
• 摩尔折射率: 109.1735 cm^3
• 极化性: 40.81602 Å^3
• 极化表面积: 84.0 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: 1
• Log P: 3.67
• LOG S: -4.08
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7