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

• ChemBase编号: 586680
• 分子式: C18H30N4O2S2
• 平均质量: 398.5864
• 单一同位素质量: 398.18101822
• SMILES: c1(nc(sc1)SC)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)SC
• InChI: InChI=1S/C18H30N4O2S2/c1-20-7-9-21(10-8-20)16-5-6-22(12-14(16)4-3-11-23)17(24)15-13-26-18(19-15)25-2/h13-14,16,23H,3-12H2,1-2H3/t14-,16+/m1/s1
• InChIKey: QVFGIFBYBORRSA-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propan-1-ol
• 别名: 3-((3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-{[2-(methylthio)-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): -1.66094
• LogD (pH = 7.4): 0.011961438
• Log P: 1.4340565
• 摩尔折射率: 109.0467 cm^3
• 极化性: 42.048073 Å^3
• 极化表面积: 59.91 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: -0.78
• LOG S: -2.75
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6