(2R,6S)-4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2,6-dimethylmorpholine

• ChemBase编号: 334560
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: N1(C2CCN(Cc3ncc[nH]3)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C15H26N4O/c1-12-9-19(10-13(2)20-12)14-3-7-18(8-4-14)11-15-16-5-6-17-15/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,16,17)/t12-,13+
• InChIKey: YTYIYRLRHOAXMC-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-[1-(1H-imidazol-2-ylmethyl)-4-piperidinyl]-2,6-dimethylmorpholine

理论计算性质

JChem

• Acid pKa: 12.618541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.070652
• LogD (pH = 7.4): -0.8293186
• Log P: 0.51079476
• 摩尔折射率: 80.2457 cm^3
• 极化性: 31.526163 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -0.91
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 3