3-[(3R,4S)-1-(5-ethylthiophene-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 476495
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)cc(sc1)CC
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1csc(c1)CC
• InChI: InChI=1S/C20H33N3O2S/c1-3-18-13-17(15-26-18)20(25)23-7-6-19(16(14-23)5-4-12-24)22-10-8-21(2)9-11-22/h13,15-16,19,24H,3-12,14H2,1-2H3/t16-,19+/m1/s1
• InChIKey: RXPWZGCZSDRYFK-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(5-ethylthiophene-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(5-ethylthiophene-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(5-ethyl-3-thienyl)carbonyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1794307
• LogD (pH = 7.4): 0.47379157
• Log P: 1.9478177
• 摩尔折射率: 108.6642 cm^3
• 极化性: 41.5851 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.62
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6