4-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}morpholine-2-carboxylic acid

• ChemBase ID: 515403
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: c1(c(N(C2CCCCC2)C)nccc1)C(=O)N1CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C18H25N3O4/c1-20(13-6-3-2-4-7-13)16-14(8-5-9-19-16)17(22)21-10-11-25-15(12-21)18(23)24/h5,8-9,13,15H,2-4,6-7,10-12H2,1H3,(H,23,24)
• InChIKey: NNMAEANJSGPOMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}morpholine-2-carboxylic acid
• Synonyms: 4-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}carbonyl)-2-morpholinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2733467
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.027051512
• LogD (pH = 7.4): -1.3041339
• Log P: 0.52081907
• Molar Refractivity: 93.4336 cm^3
• Polarizability: 35.31225 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -2.58
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 4