3-[(4-methoxy-4-phenylpiperidin-1-yl)methyl]piperidin-3-ol

• ChemBase ID: 329929
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: C1(CCN(CC2(O)CNCCC2)CC1)(c1ccccc1)OC
• Canonical SMILES: COC1(CCN(CC1)CC1(O)CCCNC1)c1ccccc1
• InChI: InChI=1S/C18H28N2O2/c1-22-18(16-6-3-2-4-7-16)9-12-20(13-10-18)15-17(21)8-5-11-19-14-17/h2-4,6-7,19,21H,5,8-15H2,1H3
• InChIKey: IUPHRYVUMVILRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxy-4-phenylpiperidin-1-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: 3-[(4-methoxy-4-phenylpiperidin-1-yl)methyl]piperidin-3-ol
• Synonyms: 3-[(4-methoxy-4-phenylpiperidin-1-yl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.050768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.422264
• LogD (pH = 7.4): -1.9486473
• Log P: 1.1344252
• Molar Refractivity: 89.0833 cm^3
• Polarizability: 35.335285 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -1.73
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4