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

• ChemBase编号: 350971
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: N1(C(=O)c2cscc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cscc1
• InChI: InChI=1S/C18H29N3O2S/c1-19-7-9-20(10-8-19)17-4-6-21(13-15(17)3-2-11-22)18(23)16-5-12-24-14-16/h5,12,14-15,17,22H,2-4,6-11,13H2,1H3/t15-,17+/m1/s1
• InChIKey: HNPDWIRXLHWYCV-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophene-3-carbonyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophene-3-carbonyl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(3-thienylcarbonyl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2685552
• LogD (pH = 7.4): -0.6144806
• Log P: 0.8573882
• 摩尔折射率: 99.0839 cm^3
• 极化性: 37.98703 Å^3
• 极化表面积: 47.02 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: -0.23
• LOG S: -2.88
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5