N-(1-phenylpiperidin-4-yl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 794987
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC1CCN(CC1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H28N6O/c21-15-6-8-18(9-7-15)26-14-19(23-24-26)20(27)22-16-10-12-25(13-11-16)17-4-2-1-3-5-17/h1-5,14-16,18H,6-13,21H2,(H,22,27)/t15-,18+
• InChIKey: JTKDEGQKUZNEDP-RHNCMZPLSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-phenylpiperidin-4-yl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(1-phenylpiperidin-4-yl)-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-(1-phenylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.852652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5358403
• LogD (pH = 7.4): -1.0394341
• Log P: 1.5463909
• 摩尔折射率: 117.2123 cm^3
• 极化性: 40.087276 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.48
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4