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

• ChemBase编号: 361675
• 分子式: C25H38N6O4
• 平均质量: 486.60702
• 单一同位素质量: 486.29545373
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2)C(NC(=O)C1CCN(CC1)C)C
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCN(CC1)C)C)OC
• InChI: InChI=1S/C25H38N6O4/c1-17(26-25(32)18-6-9-29(2)10-7-18)24-28-27-23-8-11-30(12-13-31(23)24)16-19-14-21(34-4)22(35-5)15-20(19)33-3/h14-15,17-18H,6-13,16H2,1-5H3,(H,26,32)
• InChIKey: LTQKUESUQVLXFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.801267
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -4.27939
• LogD (pH = 7.4): -1.1927177
• Log P: 0.5226821
• 摩尔折射率: 136.1924 cm^3
• 极化性: 51.85758 Å^3
• 极化表面积: 93.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.36
• 极化表面积: 93.98 Å^2
• 可自由旋转的化学键: 5