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

• ChemBase ID: 747033
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4S)-3-(2-carboxyethyl)-4-(morpholin-4-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[(3R,4S)-3-(2-carboxyethyl)-4-(morpholin-4-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 6-[(3R*,4S*)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]nicotinic acid

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -3.6028512
• LogD (pH = 7.4): -4.7957373
• Log P: -3.5226872
• Molar Refractivity: 95.7088 cm^3
• Polarizability: 36.35523 Å^3
• Polar Surface Area: 103.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 1.9166572
• H Acceptors: 8

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.24
• LOG S: -4.12
• Polar Surface Area: 103.2 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7