(2R,6S)-2,6-dimethyl-4-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}morpholine

• ChemBase编号: 334361
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nnn(c1)CCN1CCCCC1
• InChI: InChI=1S/C16H27N5O2/c1-13-10-20(11-14(2)23-13)16(22)15-12-21(18-17-15)9-8-19-6-4-3-5-7-19/h12-14H,3-11H2,1-2H3/t13-,14+
• InChIKey: JUMHLCHAOKFMPS-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7549119
• LogD (pH = 7.4): -0.020357236
• Log P: 1.187733
• 摩尔折射率: 99.8914 cm^3
• 极化性: 33.75729 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.69
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4