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

• ChemBase编号: 390918
• 分子式: C24H36N6O3
• 平均质量: 456.58104
• 单一同位素质量: 456.28488904
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)O)OCC)CC2)C(NC(=O)C1CCN(CC1)C)C
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCN(CC1)C)C
• InChI: InChI=1S/C24H36N6O3/c1-4-33-21-15-18(5-6-20(21)31)16-29-12-9-22-26-27-23(30(22)14-13-29)17(2)25-24(32)19-7-10-28(3)11-8-19/h5-6,15,17,19,31H,4,7-14,16H2,1-3H3,(H,25,32)
• InChIKey: SJOKABSMBKOOLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-(1-{7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1-methylpiperidine-4-carboxamide
• 别名: N-{1-[7-(3-ethoxy-4-hydroxybenzyl)-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: 9.960727
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.583757
• LogD (pH = 7.4): -1.212465
• Log P: 0.5529352
• 摩尔折射率: 129.9955 cm^3
• 极化性: 49.256104 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: -0.68
• LOG S: -2.91
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 5