3-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)-N-(pyridin-3-yl)propanamide

• ChemBase ID: 594152
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: C(=O)(Nc1cnccc1)CCNC[C@@H]1[C@H](O)CCCC1
• Canonical SMILES: O=C(Nc1cccnc1)CCNC[C@H]1CCCC[C@H]1O
• InChI: InChI=1S/C15H23N3O2/c19-14-6-2-1-4-12(14)10-17-9-7-15(20)18-13-5-3-8-16-11-13/h3,5,8,11-12,14,17,19H,1-2,4,6-7,9-10H2,(H,18,20)/t12-,14-/m1/s1
• InChIKey: CBJPNZKIQNVLPG-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)-N-(pyridin-3-yl)propanamide
• IUPAC Traditional name: 3-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)-N-(pyridin-3-yl)propanamide
• Synonyms: 3-({[(1R*,2R*)-2-hydroxycyclohexyl]methyl}amino)-N-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.671289
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.709433
• LogD (pH = 7.4): -1.680822
• Log P: 0.5078685
• Molar Refractivity: 78.9135 cm^3
• Polarizability: 30.460714 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.55
• LOG S: -2.55
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6