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

• ChemBase编号: 382357
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(nnn[nH]1)C(NC(=O)C1(Oc2ccc(cc2)C)CCNCC1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C16H22N6O2/c1-11-3-5-13(6-4-11)24-16(7-9-17-10-8-16)15(23)18-12(2)14-19-21-22-20-14/h3-6,12,17H,7-10H2,1-2H3,(H,18,23)(H,19,20,21,22)
• InChIKey: HSFWCVMVNAEXIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0462723
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0503929
• LogD (pH = 7.4): -1.0350535
• Log P: -1.0359462
• 摩尔折射率: 91.2562 cm^3
• 极化性: 34.196793 Å^3
• 极化表面积: 104.82 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: 6
• 质子供体: 3
• Log P: -0.22
• LOG S: -2.73
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 5