2-methyl-4-(4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase ID: 576404
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: c1(nc(no1)C)C1N(Cc2ccc(CCC(O)(C)C)cc2)CCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H29N3O2/c1-15-21-19(25-22-15)18-6-4-5-13-23(18)14-17-9-7-16(8-10-17)11-12-20(2,3)24/h7-10,18,24H,4-6,11-14H2,1-3H3
• InChIKey: PMGRPJZHXWZROH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-(4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• Synonyms: 2-methyl-4-(4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]methyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8997223
• LogD (pH = 7.4): 3.3883612
• Log P: 3.5990107
• Molar Refractivity: 100.897 cm^3
• Polarizability: 38.382774 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -2.69
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 6