1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 573100
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(nnc[nH]1)C1CCN(Cc2c(cc3c(c2)OCCCO3)OC)CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C18H24N4O3/c1-23-15-10-17-16(24-7-2-8-25-17)9-14(15)11-22-5-3-13(4-6-22)18-19-12-20-21-18/h9-10,12-13H,2-8,11H2,1H3,(H,19,20,21)
• InChIKey: AQNZUJIBPAMIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.803118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5907727
• LogD (pH = 7.4): 0.11713438
• Log P: 0.6439088
• 摩尔折射率: 96.2946 cm^3
• 极化性: 36.30796 Å^3
• 极化表面积: 72.5 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: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.73
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4