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

• ChemBase编号: 441643
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C18H30N6O2/c19-13-4-6-14(7-5-13)24-10-15(21-22-24)18(25)20-16-11-26-12-17(16)23-8-2-1-3-9-23/h10,13-14,16-17H,1-9,11-12,19H2,(H,20,25)/t13-,14+,16-,17-/m0/s1
• InChIKey: PRGYMIGUBKHORW-FSDCSDTHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 109.8387 cm^3
• 极化性: 38.237022 Å^3
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.806174
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.46274
• LogD (pH = 7.4): -2.5375621
• Log P: 0.39298204

Provided by Chembridge

• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.24