6-({[(1R,2S)-2-hydroxycyclohexyl](methyl)amino}methyl)pyridine-2-carboxylic acid

• ChemBase ID: 764294
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: n1c(C(=O)O)cccc1CN([C@H]1[C@@H](O)CCCC1)C
• Canonical SMILES: CN([C@@H]1CCCC[C@@H]1O)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C14H20N2O3/c1-16(12-7-2-3-8-13(12)17)9-10-5-4-6-11(15-10)14(18)19/h4-6,12-13,17H,2-3,7-9H2,1H3,(H,18,19)/t12-,13+/m1/s1
• InChIKey: NGPZUGDWFODZNO-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({[(1R,2S)-2-hydroxycyclohexyl](methyl)amino}methyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-({[(1R,2S)-2-hydroxycyclohexyl](methyl)amino}methyl)pyridine-2-carboxylic acid
• Synonyms: 6-{[[(1R*,2S*)-2-hydroxycyclohexyl](methyl)amino]methyl}pyridine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.395326
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1796168
• LogD (pH = 7.4): -1.2462822
• Log P: -1.1797968
• Molar Refractivity: 71.1815 cm^3
• Polarizability: 27.923561 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.21
• LOG S: -1.31
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4