2-[methyl({4-[3-(3-methylphenyl)piperidine-1-carbonyl]phenyl})amino]ethan-1-ol

• ChemBase ID: 519282
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: N1(C(=O)c2ccc(N(CCO)C)cc2)CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CCCC(C1)c1cccc(c1)C)C
• InChI: InChI=1S/C22H28N2O2/c1-17-5-3-6-19(15-17)20-7-4-12-24(16-20)22(26)18-8-10-21(11-9-18)23(2)13-14-25/h3,5-6,8-11,15,20,25H,4,7,12-14,16H2,1-2H3
• InChIKey: KSNFHCQJTFREET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl({4-[3-(3-methylphenyl)piperidine-1-carbonyl]phenyl})amino]ethan-1-ol
• IUPAC Traditional name: 2-[methyl({4-[3-(3-methylphenyl)piperidine-1-carbonyl]phenyl})amino]ethanol
• Synonyms: 2-[methyl(4-{[3-(3-methylphenyl)-1-piperidinyl]carbonyl}phenyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.579821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5516508
• LogD (pH = 7.4): 3.5517433
• Log P: 3.5517445
• Molar Refractivity: 107.4005 cm^3
• Polarizability: 40.283745 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: 2
• H Donor: 1
• Log P: 3.11
• LOG S: -4.43
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5