N-({7-[(3-ethoxy-2-hydroxyphenyl)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: 410374
• 分子式: C23H34N6O3
• 平均质量: 442.55446
• 单一同位素质量: 442.26923898
• SMILES: n12c(nnc1CCN(Cc1c(c(OCC)ccc1)O)CC2)CNC(=O)C1CN(CCC1)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCc2n(CC1)c(nn2)CNC(=O)C1CCCN(C1)C
• InChI: InChI=1S/C23H34N6O3/c1-3-32-19-8-4-6-17(22(19)30)16-28-11-9-20-25-26-21(29(20)13-12-28)14-24-23(31)18-7-5-10-27(2)15-18/h4,6,8,18,30H,3,5,7,9-16H2,1-2H3,(H,24,31)
• InChIKey: WZQLUTUQSBDCSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3-ethoxy-2-hydroxyphenyl)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-[(3-ethoxy-2-hydroxyphenyl)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-(3-ethoxy-2-hydroxybenzyl)-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: 8.978641
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.581376
• LogD (pH = 7.4): -2.3032877
• Log P: -0.24211885
• 摩尔折射率: 125.3476 cm^3
• 极化性: 47.418518 Å^3
• 极化表面积: 95.75 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: 8
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.11
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 5