N-{2-[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-3-carboxamide

• ChemBase编号: 715125
• 分子式: C29H36N6O
• 平均质量: 484.63574
• 单一同位素质量: 484.2950598
• SMILES: n12c(nnc1CCNC(=O)C1CN(CCC1)C)CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2
• Canonical SMILES: CN1CCCC(C1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C29H36N6O/c1-33-13-4-6-23(20-33)29(36)30-12-10-27-31-32-28-11-14-34(15-16-35(27)28)19-21-8-9-26-24(17-21)18-22-5-2-3-7-25(22)26/h2-3,5,7-9,17,23H,4,6,10-16,18-20H2,1H3,(H,30,36)
• InChIKey: NGQHWXKUHNTCNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.54871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1455247
• LogD (pH = 7.4): 0.11631853
• Log P: 2.5856254
• 摩尔折射率: 145.6697 cm^3
• 极化性: 56.282642 Å^3
• 极化表面积: 66.29 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: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.81
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6