2-({benzyl[(1R,2R)-2-hydroxycyclohexyl]amino}methyl)pyridine-3-carboxylic acid

• ChemBase ID: 447098
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N(Cc1c(C(=O)O)cccn1)([C@H]1[C@H](O)CCCC1)Cc1ccccc1
• Canonical SMILES: O[C@@H]1CCCC[C@H]1N(Cc1ncccc1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c23-19-11-5-4-10-18(19)22(13-15-7-2-1-3-8-15)14-17-16(20(24)25)9-6-12-21-17/h1-3,6-9,12,18-19,23H,4-5,10-11,13-14H2,(H,24,25)/t18-,19-/m1/s1
• InChIKey: GOJXGRDYVLUAGW-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({benzyl[(1R,2R)-2-hydroxycyclohexyl]amino}methyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-({benzyl[(1R,2R)-2-hydroxycyclohexyl]amino}methyl)pyridine-3-carboxylic acid
• Synonyms: 2-({benzyl[(1R*,2R*)-2-hydroxycyclohexyl]amino}methyl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Log P: 0.1600046
• Molar Refractivity: 96.1661 cm^3
• Polarizability: 37.492893 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.2422948
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.16080226
• LogD (pH = 7.4): 0.09264004

供应商提供(Chembridge)

• Log P: 2.93
• LOG S: -4.19
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2