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

• ChemBase编号: 786963
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C20H31N3O3S/c1-3-17-12-16(14-27-17)20(26)23-7-6-18(15(13-23)4-5-19(24)25)22-10-8-21(2)9-11-22/h12,14-15,18H,3-11,13H2,1-2H3,(H,24,25)/t15-,18+/m1/s1
• InChIKey: PYTUWAFAIXFLCU-QAPCUYQASA-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]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(5-ethylthiophene-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(5-ethyl-3-thienyl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.266229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.67962205
• LogD (pH = 7.4): -0.6729555
• Log P: -0.6650383
• 摩尔折射率: 108.4009 cm^3
• 极化性: 41.50168 Å^3
• 极化表面积: 64.09 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: 1.0
• LOG S: -2.92
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6