2-methyl-4-(4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase ID: 391501
• Molecular Formular: C21H34N2O
• Molecular Mass: 330.50746
• Monoisotopic Mass: 330.26711372
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H34N2O/c1-17-6-4-5-13-23(17)20-15-22(16-20)14-19-9-7-18(8-10-19)11-12-21(2,3)24/h7-10,17,20,24H,4-6,11-16H2,1-3H3
• InChIKey: HSUIMLYYFZOJEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-(4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}phenyl)butan-2-ol
• Synonyms: 2-methyl-4-(4-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]methyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5514741
• LogD (pH = 7.4): 2.1470184
• Log P: 3.7515023
• Molar Refractivity: 102.1107 cm^3
• Polarizability: 40.12499 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -2.91
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6