2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenol

• ChemBase ID: 529169
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCC(CN2CCCC2)CC1
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCC(CC1)CN1CCCC1
• InChI: InChI=1S/C18H26N2O2/c1-14-16(5-4-6-17(14)21)18(22)20-11-7-15(8-12-20)13-19-9-2-3-10-19/h4-6,15,21H,2-3,7-13H2,1H3
• InChIKey: XNAZJGPLKUTCOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenol
• IUPAC Traditional name: 2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenol
• Synonyms: 2-methyl-3-{[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}phenol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -2.41

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.229722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.093132
• LogD (pH = 7.4): -0.25972387
• Log P: 1.2891545
• Molar Refractivity: 89.762 cm^3
• Polarizability: 34.01312 Å^3
• Polar Surface Area: 43.78 Å^2