1-[(2,4-dimethylphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase ID: 691736
• Molecular Formular: C19H30N2O
• Molecular Mass: 302.4543
• Monoisotopic Mass: 302.23581359
• SMILES: N1(Cc2c(cc(cc2)C)C)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H30N2O/c1-16-6-7-18(17(2)12-16)13-21-11-5-8-19(22,15-21)14-20-9-3-4-10-20/h6-7,12,22H,3-5,8-11,13-15H2,1-2H3
• InChIKey: CUGQGXLECAGGLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dimethylphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: 1-[(2,4-dimethylphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• Synonyms: 1-(2,4-dimethylbenzyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4055874
• LogD (pH = 7.4): 0.09417262
• Log P: 3.0651586
• Molar Refractivity: 93.6363 cm^3
• Polarizability: 36.354744 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -3.27
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4