6-[(3R,4S)-3-(2-carboxyethyl)-4-(morpholin-4-yl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 747033
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: N1(c2ncc(C(=O)O)cc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C18H25N3O5/c22-17(23)4-2-14-12-21(16-3-1-13(11-19-16)18(24)25)6-5-15(14)20-7-9-26-10-8-20/h1,3,11,14-15H,2,4-10,12H2,(H,22,23)(H,24,25)/t14-,15+/m1/s1
• InChIKey: LYUBKUWFVDGQBK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-(2-carboxyethyl)-4-(morpholin-4-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-[(3R,4S)-3-(2-carboxyethyl)-4-(morpholin-4-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• 别名: 6-[(3R*,4S*)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]nicotinic acid

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -3.6028512
• LogD (pH = 7.4): -4.7957373
• Log P: -3.5226872
• 摩尔折射率: 95.7088 cm^3
• 极化性: 36.35523 Å^3
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 1.9166572
• 质子受体: 8

Provided by Chembridge

• 质子供体: 2
• Log P: 0.24
• LOG S: -4.12
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7