3-[(3R,4S)-1-(5-ethylthiophene-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 784296
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: N1(C(=O)c2sc(cc2)CC)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccc(s1)CC
• InChI: InChI=1S/C20H33N3O2S/c1-3-17-6-7-19(26-17)20(25)23-9-8-18(16(15-23)5-4-14-24)22-12-10-21(2)11-13-22/h6-7,16,18,24H,3-5,8-15H2,1-2H3/t16-,18+/m1/s1
• InChIKey: LJAMCAZGVBXZKV-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(5-ethylthiophene-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(5-ethylthiophene-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(5-ethyl-2-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): -1.0352867
• LogD (pH = 7.4): 0.62540483
• Log P: 2.0802572
• 摩尔折射率: 108.4483 cm^3
• 极化性: 41.590588 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: 0.96
• LOG S: -2.79
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6