(1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol

• ChemBase ID: 546534
• Molecular Formular: C27H37NO4
• Molecular Mass: 439.58698
• Monoisotopic Mass: 439.27225867
• SMILES: N1(Cc2cc(c(OCc3ccccc3)cc2)OC)CCC(CC2OCCCC2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(c(c1)OC)OCc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C27H37NO4/c1-30-26-17-23(10-11-25(26)32-20-22-7-3-2-4-8-22)19-28-14-12-27(21-29,13-15-28)18-24-9-5-6-16-31-24/h2-4,7-8,10-11,17,24,29H,5-6,9,12-16,18-21H2,1H3
• InChIKey: ACILSCYFXFWLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol
• IUPAC Traditional name: (1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol
• Synonyms: [1-[4-(benzyloxy)-3-methoxybenzyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3947172
• LogD (pH = 7.4): 3.1688223
• Log P: 4.041584
• Molar Refractivity: 128.1732 cm^3
• Polarizability: 50.277462 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.9
• LOG S: -4.57
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 8