N-({7-[(2-ethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-1-methylpiperidine-3-carboxamide

• ChemBase编号: 422843
• 分子式: C23H34N6O2
• 平均质量: 426.55506
• 单一同位素质量: 426.27432436
• SMILES: n12c(nnc1CCN(Cc1c(OCC)cccc1)CC2)CNC(=O)C1CN(CCC1)C
• Canonical SMILES: CCOc1ccccc1CN1CCc2n(CC1)c(nn2)CNC(=O)C1CCCN(C1)C
• InChI: InChI=1S/C23H34N6O2/c1-3-31-20-9-5-4-7-18(20)17-28-12-10-21-25-26-22(29(21)14-13-28)15-24-23(30)19-8-6-11-27(2)16-19/h4-5,7,9,19H,3,6,8,10-17H2,1-2H3,(H,24,30)
• InChIKey: ZNRWWRRWOJIMRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2-ethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-({7-[(2-ethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-1-methylpiperidine-3-carboxamide
• 别名: N-{[7-(2-ethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-1-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.212551
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.679142
• LogD (pH = 7.4): -1.4519596
• Log P: 0.7819758
• 摩尔折射率: 123.3667 cm^3
• 极化性: 46.799717 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.1
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5