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

• ChemBase编号: 573009
• 分子式: C20H30N2O4S
• 平均质量: 394.5282
• 单一同位素质量: 394.19262845
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C20H30N2O4S/c1-2-3-17-12-16(14-27-17)20(25)22-7-6-18(21-8-10-26-11-9-21)15(13-22)4-5-19(23)24/h12,14-15,18H,2-11,13H2,1H3,(H,23,24)/t15-,18+/m1/s1
• InChIKey: DWECOHPGUKDSDG-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(5-propylthiophene-3-carbonyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(5-propylthiophene-3-carbonyl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-morpholin-4-yl-1-[(5-propyl-3-thienyl)carbonyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.29546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.177759
• LogD (pH = 7.4): -0.3418285
• Log P: -0.16908242
• 摩尔折射率: 106.0263 cm^3
• 极化性: 40.693306 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.62
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7