3-{[7-(piperidin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine

• ChemBase编号: 669407
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n12c(nnc1CCN(CC2)CC1CNCCC1)Cc1cnccc1
• Canonical SMILES: C1CCC(CN1)CN1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C18H26N6/c1-3-15(12-19-6-1)11-18-22-21-17-5-8-23(9-10-24(17)18)14-16-4-2-7-20-13-16/h1,3,6,12,16,20H,2,4-5,7-11,13-14H2
• InChIKey: AAYMQXSAPQHLBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-(piperidin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• IUPAC传统名: 3-{[7-(piperidin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• 别名: 7-(3-piperidinylmethyl)-3-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0679793
• LogD (pH = 7.4): -2.9889274
• Log P: 0.083698995
• 摩尔折射率: 96.6071 cm^3
• 极化性: 36.570988 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -0.8
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4