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

• ChemBase编号: 705300
• 分子式: C16H28N4OS
• 平均质量: 324.48472
• 单一同位素质量: 324.19838254
• SMILES: c1(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)nccs1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1nccs1
• InChI: InChI=1S/C16H28N4OS/c1-18-7-9-19(10-8-18)15-4-6-20(16-17-5-12-22-16)13-14(15)3-2-11-21/h5,12,14-15,21H,2-4,6-11,13H2,1H3/t14-,15+/m1/s1
• InChIKey: XXEIKJPNDCSDSG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-yl)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): -1.7581605
• LogD (pH = 7.4): -0.03557286
• Log P: 1.2300404
• 摩尔折射率: 92.2166 cm^3
• 极化性: 35.394012 Å^3
• 极化表面积: 42.84 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: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: -0.15
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5