4-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]piperidine

• ChemBase编号: 533140
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)C1CCNCC1)CC2
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)CCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H27N5O/c26-20(17-8-11-21-12-9-17)24-13-10-19-23-22-18(25(19)15-14-24)7-6-16-4-2-1-3-5-16/h1-5,17,21H,6-15H2
• InChIKey: DLTVRSHBQZFVNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]piperidine
• IUPAC传统名: 4-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]piperidine
• 别名: 3-(2-phenylethyl)-7-(piperidin-4-ylcarbonyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.296006
• LogD (pH = 7.4): -1.7110455
• Log P: 0.93049663
• 摩尔折射率: 103.1922 cm^3
• 极化性: 39.076538 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.91
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4