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

• ChemBase编号: 430160
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: N1(c2c(nccn2)N(C)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1nccnc1N(C)C
• InChI: InChI=1S/C19H34N6O/c1-22(2)18-19(21-8-7-20-18)25-9-6-17(16(15-25)5-4-14-26)24-12-10-23(3)11-13-24/h7-8,16-17,26H,4-6,9-15H2,1-3H3/t16-,17+/m1/s1
• InChIKey: IQHXRTAMWJHYQW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[3-(dimethylamino)pyrazin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[3-(dimethylamino)pyrazin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[3-(dimethylamino)pyrazin-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.383077
• LogD (pH = 7.4): -0.73214346
• Log P: 0.7486117
• 摩尔折射率: 108.2767 cm^3
• 极化性: 40.653812 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -1.08
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6