N-(1-{7-[(3,5-dimethoxyphenyl)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: 326610
• 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(cc(c1)OC)OC)CC2)C(NC(=O)C1CCN(CC1)C)C
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)C(NC(=O)C2CCN(CC2)C)C)cc(c1)OC
• InChI: InChI=1S/C24H36N6O3/c1-17(25-24(31)19-5-8-28(2)9-6-19)23-27-26-22-7-10-29(11-12-30(22)23)16-18-13-20(32-3)15-21(14-18)33-4/h13-15,17,19H,5-12,16H2,1-4H3,(H,25,31)
• InChIKey: QZBIOYRTZWLHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3,5-dimethoxyphenyl)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-[(3,5-dimethoxyphenyl)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-(3,5-dimethoxybenzyl)-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: 12.982281
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.7590575
• LogD (pH = 7.4): -1.3952602
• Log P: 0.68035334
• 摩尔折射率: 129.7292 cm^3
• 极化性: 49.32559 Å^3
• 极化表面积: 84.75 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: 1
• Log P: -0.39
• LOG S: -2.31
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 5