4-(4-{1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase编号: 388736
• 分子式: C17H18N10O
• 平均质量: 378.39122
• 单一同位素质量: 378.16650525
• SMILES: c1(c2n(c3ccc(Oc4nnn[nH]4)cc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1c1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C17H18N10O/c1-3-14(28-17-21-23-24-22-17)4-2-12(1)26-10-9-19-16(26)15-11-27(25-20-15)13-5-7-18-8-6-13/h1-4,9-11,13,18H,5-8H2,(H,21,22,23,24)
• InChIKey: NZSDMKVESUFOOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC传统名: 4-(4-{1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• 别名: 4-(4-{1-[4-(1H-tetrazol-5-yloxy)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

理论计算性质

JChem

• Acid pKa: 1.6582357
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.50805974
• LogD (pH = 7.4): -0.47577325
• Log P: -0.47660777
• 摩尔折射率: 134.1275 cm^3
• 极化性: 38.973206 Å^3
• 极化表面积: 124.25 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: 8
• 质子供体: 2
• Log P: 1.1
• LOG S: -1.89
• 极化表面积: 124.25 Å^2
• 可自由旋转的化学键: 5