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

• ChemBase编号: 546063
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(c2nc(cnc2C)C)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1nc(C)cnc1C
• InChI: InChI=1S/C18H30N4O2/c1-14-12-19-15(2)18(20-14)22-6-5-17(16(13-22)4-3-9-23)21-7-10-24-11-8-21/h12,16-17,23H,3-11,13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: GCAFXBWFUVNGBQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(3,6-dimethylpyrazin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9204822
• LogD (pH = 7.4): -0.2202422
• Log P: 0.24323064
• 摩尔折射率: 95.742 cm^3
• 极化性: 36.689644 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.21
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5