1-[(3-methoxyphenyl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 502244
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2N(Cc3cc(OC)ccc3)CCCC2)cc1
• Canonical SMILES: COc1cccc(c1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C21H24N6O2/c1-29-19-6-4-5-16(13-19)14-26-12-3-2-7-20(26)21(28)23-17-8-10-18(11-9-17)27-15-22-24-25-27/h4-6,8-11,13,15,20H,2-3,7,12,14H2,1H3,(H,23,28)
• InChIKey: IIAQNUHGGWWOBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(3-methoxybenzyl)-N-[4-(1H-tetrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.154332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0613053
• LogD (pH = 7.4): 2.5542607
• Log P: 2.7690034
• 摩尔折射率: 114.248 cm^3
• 极化性: 42.650505 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.32
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5