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

• ChemBase编号: 452064
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: N1(c2nc(cnc2C)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1nc(C)cnc1C
• InChI: InChI=1S/C19H33N5O/c1-15-13-20-16(2)19(21-15)24-7-6-18(17(14-24)5-4-12-25)23-10-8-22(3)9-11-23/h13,17-18,25H,4-12,14H2,1-3H3/t17-,18+/m1/s1
• InChIKey: POUUZNCNLIBEKR-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-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): -2.8409052
• LogD (pH = 7.4): -1.202544
• Log P: 0.30885068
• 摩尔折射率: 102.7176 cm^3
• 极化性: 39.36029 Å^3
• 极化表面积: 55.73 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: 0.4
• LOG S: -1.07
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5