1-{2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 611946
• Molecular Formular: C22H36N2O4
• Molecular Mass: 392.53224
• Monoisotopic Mass: 392.26750764
• SMILES: N1(Cc2cc(OCC(CN3CCCCC3)O)c(cc2)OC)CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)Cc1ccc(c(c1)OCC(CN1CCCCC1)O)OC
• InChI: InChI=1S/C22H36N2O4/c1-26-20-8-12-24(13-9-20)15-18-6-7-21(27-2)22(14-18)28-17-19(25)16-23-10-4-3-5-11-23/h6-7,14,19-20,25H,3-5,8-13,15-17H2,1-2H3
• InChIKey: MHLOVTWMRJIZBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-{2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-{2-methoxy-5-[(4-methoxy-1-piperidinyl)methyl]phenoxy}-3-(1-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078934
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.8778124
• LogD (pH = 7.4): -0.40279803
• Log P: 1.7991619
• Molar Refractivity: 112.1262 cm^3
• Polarizability: 44.04978 Å^3
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.79
• LOG S: -1.85
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 7