3-{[4-(4-methoxyphenoxymethyl)piperidin-1-yl]methyl}piperidin-3-ol

• ChemBase ID: 792329
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: N1(CC2(O)CNCCC2)CCC(COc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCN(CC1)CC1(O)CCCNC1
• InChI: InChI=1S/C19H30N2O3/c1-23-17-3-5-18(6-4-17)24-13-16-7-11-21(12-8-16)15-19(22)9-2-10-20-14-19/h3-6,16,20,22H,2,7-15H2,1H3
• InChIKey: FCVOVNGZNCESGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(4-methoxyphenoxymethyl)piperidin-1-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: 3-{[4-(4-methoxyphenoxymethyl)piperidin-1-yl]methyl}piperidin-3-ol
• Synonyms: 3-({4-[(4-methoxyphenoxy)methyl]piperidin-1-yl}methyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.050947
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.21228
• LogD (pH = 7.4): -1.7664613
• Log P: 1.480138
• Molar Refractivity: 95.371 cm^3
• Polarizability: 37.835 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.53
• LOG S: -2.79
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 6