N-(1-{7-[(4-methoxy-3-methylphenyl)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: 430552
• 分子式: C24H36N6O2
• 平均质量: 440.58164
• 单一同位素质量: 440.28997442
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)OC)C)CC2)C(NC(=O)C1CCN(CC1)C)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCN(CC1)C)C
• InChI: InChI=1S/C24H36N6O2/c1-17-15-19(5-6-21(17)32-4)16-29-12-9-22-26-27-23(30(22)14-13-29)18(2)25-24(31)20-7-10-28(3)11-8-20/h5-6,15,18,20H,7-14,16H2,1-4H3,(H,25,31)
• InChIKey: GVNMZJNUOYSVHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-methoxy-3-methylphenyl)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-[(4-methoxy-3-methylphenyl)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-(4-methoxy-3-methylbenzyl)-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: 13.110742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.2071023
• LogD (pH = 7.4): -0.8202194
• Log P: 1.351446
• 摩尔折射率: 128.3072 cm^3
• 极化性: 48.56392 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.04
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5