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

• ChemBase ID: 508555
• Molecular Formular: C23H38N2O
• Molecular Mass: 358.56062
• Monoisotopic Mass: 358.29841385
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CCC(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H38N2O/c1-23(2,26)13-8-19-4-6-20(7-5-19)18-25-16-11-22(12-17-25)21-9-14-24(3)15-10-21/h4-7,21-22,26H,8-18H2,1-3H3
• InChIKey: DYQZHVSBCJLIJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-(4-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• Synonyms: 2-methyl-4-{4-[(1'-methyl-4,4'-bipiperidin-1-yl)methyl]phenyl}-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9121563
• LogD (pH = 7.4): 0.029541755
• Log P: 3.6897511
• Molar Refractivity: 112.1947 cm^3
• Polarizability: 43.817307 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.6
• LOG S: -3.88
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6