5-methoxy-2-[(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)methyl]pyridin-4-ol

• ChemBase ID: 822246
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1(Cc2ncc(c(c2)O)OC)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)16-6-8-17(9-7-16)23-18-5-4-10-24(13-18)14-19-11-20(25)21(26-3)12-22-19/h6-9,11-12,15,18,23H,4-5,10,13-14H2,1-3H3,(H,22,25)
• InChIKey: JGENOFXYTRZIDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)methyl]pyridin-4-ol
• IUPAC Traditional name: 2-({3-[(4-isopropylphenyl)amino]piperidin-1-yl}methyl)-5-methoxypyridin-4-ol
• Synonyms: 2-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}methyl)-5-methoxy-4-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.446845
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.024765
• LogD (pH = 7.4): 3.1874206
• Log P: 3.302278
• Molar Refractivity: 106.0505 cm^3
• Polarizability: 40.58129 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -2.0
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 6