2-{4-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-ol

• ChemBase ID: 438374
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1(C(=O)C2CCN(CC2)CCO)CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: OCCN1CCC(CC1)C(=O)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C21H32N2O3/c1-17-4-2-6-20(14-17)26-16-18-5-3-9-23(15-18)21(25)19-7-10-22(11-8-19)12-13-24/h2,4,6,14,18-19,24H,3,5,7-13,15-16H2,1H3
• InChIKey: ILACLTCLQQQTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}ethanol
• Synonyms: 2-[4-({3-[(3-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-1-piperidinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0906315
• LogD (pH = 7.4): 0.63477325
• Log P: 1.8813777
• Molar Refractivity: 104.0225 cm^3
• Polarizability: 40.447918 Å^3
• Polar Surface Area: 53.01 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: 3.05
• LOG S: -4.43
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6