1-methyl-N-[1-(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 856976
• 分子式: C25H36N6O2
• 平均质量: 452.59234
• 单一同位素质量: 452.28997442
• SMILES: c1(n2c(nn1)CCN(Cc1c(OCC=C)cccc1)CC2)C(NC(=O)C1CCN(CC1)C)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCN(CC1)C)C
• InChI: InChI=1S/C25H36N6O2/c1-4-17-33-22-8-6-5-7-21(22)18-30-14-11-23-27-28-24(31(23)16-15-30)19(2)26-25(32)20-9-12-29(3)13-10-20/h4-8,19-20H,1,9-18H2,2-3H3,(H,26,32)
• InChIKey: XBHZUSISTCISEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-methyl-N-[1-(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]piperidine-4-carboxamide
• 别名: N-(1-{7-[2-(allyloxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.929448
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.761781
• LogD (pH = 7.4): -0.42689934
• Log P: 1.5692744
• 摩尔折射率: 132.4287 cm^3
• 极化性: 50.238663 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.35
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 8