1-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 684826
• 分子式: C26H36N6O
• 平均质量: 448.60364
• 单一同位素质量: 448.2950598
• SMILES: c1(nc(c2ccc(cc2)C2CCCCC2)cnn1)N1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)c1nncc(n1)c1ccc(cc1)C1CCCCC1)N1CCCCC1
• InChI: InChI=1S/C26H36N6O/c27-24(33)26(32-15-5-2-6-16-32)13-17-31(18-14-26)25-29-23(19-28-30-25)22-11-9-21(10-12-22)20-7-3-1-4-8-20/h9-12,19-20H,1-8,13-18H2,(H2,27,33)
• InChIKey: AVCFATJYQVKJOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.679678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3686256
• LogD (pH = 7.4): 3.1256192
• Log P: 3.7812204
• 摩尔折射率: 133.4557 cm^3
• 极化性: 51.53455 Å^3
• 极化表面积: 88.24 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: 5
• 质子供体: 1
• Log P: 4.6
• LOG S: -5.03
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5