4-(3-methyl-1H-1,2,4-triazol-5-yl)-N-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-yl}piperidine-1-carboxamide

• ChemBase编号: 689570
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)Nc2c3oc4c(c3ccc2)CCCC4)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)C(=O)Nc1cccc2c1oc1c2CCCC1
• InChI: InChI=1S/C21H25N5O2/c1-13-22-20(25-24-13)14-9-11-26(12-10-14)21(27)23-17-7-4-6-16-15-5-2-3-8-18(15)28-19(16)17/h4,6-7,14H,2-3,5,8-12H2,1H3,(H,23,27)(H,22,24,25)
• InChIKey: QACBJAWCEDWDNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1H-1,2,4-triazol-5-yl)-N-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}piperidine-1-carboxamide
• IUPAC传统名: 4-(5-methyl-2H-1,2,4-triazol-3-yl)-N-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}piperidine-1-carboxamide
• 别名: 4-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.13481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4808156
• LogD (pH = 7.4): 3.473322
• Log P: 3.481024
• 摩尔折射率: 109.4687 cm^3
• 极化性: 41.12233 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.39
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 2