(2R,6S)-4-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-2,6-dimethylmorpholine

• ChemBase编号: 476026
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(N2CCC(N3C[C@@H](O[C@@H](C3)C)C)CC2)nc(cnc1C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H28N4O/c1-12-9-18-15(4)17(19-12)20-7-5-16(6-8-20)21-10-13(2)22-14(3)11-21/h9,13-14,16H,5-8,10-11H2,1-4H3/t13-,14+
• InChIKey: AUQPOWBYUYAEMU-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-[1-(3,6-dimethyl-2-pyrazinyl)-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): -1.335075
• LogD (pH = 7.4): 0.43076158
• Log P: 1.1445984
• 摩尔折射率: 89.0325 cm^3
• 极化性: 34.222588 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.21
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2