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

• ChemBase ID: 728979
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-16-7-4-5-12-23(16)19-14-22(15-19)20(24)18-9-6-8-17(13-18)10-11-21(2,3)25/h6,8-9,13,16,19,25H,4-5,7,10-12,14-15H2,1-3H3
• InChIKey: KACMLYFVFJGRED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74712116
• LogD (pH = 7.4): 2.4954765
• Log P: 3.1080978
• Molar Refractivity: 102.4398 cm^3
• Polarizability: 39.55378 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -3.53
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5