N-{1-[7-(9H-fluoren-2-ylmethyl)-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: 326238
• 分子式: C29H36N6O
• 平均质量: 484.63574
• 单一同位素质量: 484.2950598
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2)C(NC(=O)C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)C
• InChI: InChI=1S/C29H36N6O/c1-20(30-29(36)22-9-12-33(2)13-10-22)28-32-31-27-11-14-34(15-16-35(27)28)19-21-7-8-26-24(17-21)18-23-5-3-4-6-25(23)26/h3-8,17,20,22H,9-16,18-19H2,1-2H3,(H,30,36)
• InChIKey: ABQUMOHKQZKJIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(9H-fluoren-2-ylmethyl)-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-(9H-fluoren-2-ylmethyl)-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-(9H-fluoren-2-ylmethyl)-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: 13.116908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7936807
• LogD (pH = 7.4): 0.59266883
• Log P: 2.7614694
• 摩尔折射率: 145.6182 cm^3
• 极化性: 56.28147 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.83
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5