N-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 696510
• 分子式: C17H21N9O2
• 平均质量: 383.40774
• 单一同位素质量: 383.18182096
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Nc2cc(n3nnnc3)cc(c2)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)N2CCCC(C2)c2[nH]nc(n2)C)cc(c1)n1cnnn1
• InChI: InChI=1S/C17H21N9O2/c1-11-19-16(22-21-11)12-4-3-5-25(9-12)17(27)20-13-6-14(8-15(7-13)28-2)26-10-18-23-24-26/h6-8,10,12H,3-5,9H2,1-2H3,(H,20,27)(H,19,21,22)
• InChIKey: HRHCYHQHSUYUOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.075785
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0213189
• LogD (pH = 7.4): 1.0127243
• Log P: 1.0215349
• 摩尔折射率: 106.358 cm^3
• 极化性: 38.18931 Å^3
• 极化表面积: 126.74 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: 7
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.34
• 极化表面积: 126.74 Å^2
• 可自由旋转的化学键: 4