N-({7-[(2,3-dimethoxyphenyl)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: 590891
• 分子式: C23H34N6O3
• 平均质量: 442.55446
• 单一同位素质量: 442.26923898
• SMILES: n12c(nnc1CCN(Cc1c(c(OC)ccc1)OC)CC2)CNC(=O)C1CN(CCC1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCc2n(CC1)c(nn2)CNC(=O)C1CCCN(C1)C
• InChI: InChI=1S/C23H34N6O3/c1-27-10-5-7-18(15-27)23(30)24-14-21-26-25-20-9-11-28(12-13-29(20)21)16-17-6-4-8-19(31-2)22(17)32-3/h4,6,8,18H,5,7,9-16H2,1-3H3,(H,24,30)
• InChIKey: SDUXJKUQQWZWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)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-(2,3-dimethoxybenzyl)-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: 13.140508
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.9557495
• LogD (pH = 7.4): -1.8155679
• Log P: 0.2674966
• 摩尔折射率: 125.0813 cm^3
• 极化性: 47.489292 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: 0.01
• LOG S: -2.36
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 5