(2R,6S)-4-[1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine

• ChemBase编号: 412783
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C20H33N5O2/c1-15-12-24(13-16(2)27-15)17-8-10-23(11-9-17)20(26)19-14-25(22-21-19)18-6-4-3-5-7-18/h14-18H,3-13H2,1-2H3/t15-,16+
• InChIKey: GKPPWUMHLDDIRN-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{1-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-piperidinyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21359545
• LogD (pH = 7.4): 1.5342866
• Log P: 2.144799
• 摩尔折射率: 116.1956 cm^3
• 极化性: 40.37969 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.36
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3