3-propoxy-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 718745
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(N1CC(OCCC)CCC1)Nc1ccc(n2ncnc2)cc1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)Nc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C17H23N5O2/c1-2-10-24-16-4-3-9-21(11-16)17(23)20-14-5-7-15(8-6-14)22-13-18-12-19-22/h5-8,12-13,16H,2-4,9-11H2,1H3,(H,20,23)
• InChIKey: JEMWWQVSNZNMSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.488663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0218832
• LogD (pH = 7.4): 2.0219798
• Log P: 2.021981
• 摩尔折射率: 94.4542 cm^3
• 极化性: 35.394115 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.58
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5