5-[(3R,4S)-3-(2-carboxyethyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]thiophene-2-carboxylic acid

• ChemBase编号: 341784
• 分子式: C18H24N2O6S
• 平均质量: 396.45796
• 单一同位素质量: 396.1355075
• SMILES: N1(C(=O)c2sc(cc2)C(=O)O)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C18H24N2O6S/c21-16(22)4-1-12-11-20(6-5-13(12)19-7-9-26-10-8-19)17(23)14-2-3-15(27-14)18(24)25/h2-3,12-13H,1,4-11H2,(H,21,22)(H,24,25)/t12-,13+/m1/s1
• InChIKey: JBSWDLUPOAHLAI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4S)-3-(2-carboxyethyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[(3R,4S)-3-(2-carboxyethyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]thiophene-2-carboxylic acid
• 别名: 5-{[(3R*,4S*)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]carbonyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1623948
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.128743
• LogD (pH = 7.4): -5.0433736
• Log P: -2.0979574
• 摩尔折射率: 98.6694 cm^3
• 极化性: 37.741924 Å^3
• 极化表面积: 107.38 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: 7
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.47
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 6