2-methyl-4-{4-[4-(pyridin-4-yloxy)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase ID: 863258
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C(=O)(N1CCC(CC1)Oc1ccncc1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCC(CC1)Oc1ccncc1
• InChI: InChI=1S/C22H28N2O3/c1-22(2,26)12-7-17-3-5-18(6-4-17)21(25)24-15-10-20(11-16-24)27-19-8-13-23-14-9-19/h3-6,8-9,13-14,20,26H,7,10-12,15-16H2,1-2H3
• InChIKey: KJHFCPZFTKDMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{4-[4-(pyridin-4-yloxy)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC Traditional name: 2-methyl-4-{4-[4-(pyridin-4-yloxy)piperidine-1-carbonyl]phenyl}butan-2-ol
• Synonyms: 2-methyl-4-(4-{[4-(4-pyridinyloxy)-1-piperidinyl]carbonyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6485937
• LogD (pH = 7.4): 2.325935
• Log P: 2.3688087
• Molar Refractivity: 105.986 cm^3
• Polarizability: 40.757042 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -3.47
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6