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

• ChemBase编号: 391388
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)cc(sc1)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1csc(c1)C
• InChI: InChI=1S/C18H26N2O4S/c1-13-10-15(12-25-13)18(23)20-5-4-16(19-6-8-24-9-7-19)14(11-20)2-3-17(21)22/h10,12,14,16H,2-9,11H2,1H3,(H,21,22)/t14-,16+/m1/s1
• InChIKey: GBWWGBUDMQCLEY-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.308333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0642507
• LogD (pH = 7.4): -1.2276784
• Log P: -1.0551076
• 摩尔折射率: 96.9013 cm^3
• 极化性: 37.0304 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.51
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5