3-[(3R,4S)-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 351113
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: c1(nc(sc1)C)C(=O)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1csc(n1)C
• InChI: InChI=1S/C18H30N4O2S/c1-14-19-16(13-25-14)18(24)22-6-5-17(15(12-22)4-3-11-23)21-9-7-20(2)8-10-21/h13,15,17,23H,3-12H2,1-2H3/t15-,17+/m1/s1
• InChIKey: DQNQXCONBHXGEV-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.854581
• LogD (pH = 7.4): -1.1841053
• Log P: 0.24465406
• 摩尔折射率: 101.2552 cm^3
• 极化性: 38.88863 Å^3
• 极化表面积: 59.91 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: -1.47
• LOG S: -1.93
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5