6-{[(1S,2S)-2-hydroxycyclohexyl]amino}-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase ID: 510992
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(N[C@@H]2[C@@H](O)CCCC2)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C22H29N3O3/c1-28-18-11-8-16(9-12-18)5-4-14-23-22(27)17-10-13-21(24-15-17)25-19-6-2-3-7-20(19)26/h8-13,15,19-20,26H,2-7,14H2,1H3,(H,23,27)(H,24,25)/t19-,20-/m0/s1
• InChIKey: VKESZRCYTMFJGH-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(1S,2S)-2-hydroxycyclohexyl]amino}-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-{[(1S,2S)-2-hydroxycyclohexyl]amino}-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• Synonyms: 6-{[(1S*,2S*)-2-hydroxycyclohexyl]amino}-N-[3-(4-methoxyphenyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.309214
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.8043952
• LogD (pH = 7.4): 2.9198174
• Log P: 2.921524
• Molar Refractivity: 111.191 cm^3
• Polarizability: 41.978855 Å^3
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.63
• LOG S: -5.1
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 8