3-({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}methyl)benzoic acid

• ChemBase ID: 753641
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: C(=O)(c1cc(CC2CCN(Cc3cc(O)ccc3)CC2)ccc1)O
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H23NO3/c22-19-6-2-4-17(13-19)14-21-9-7-15(8-10-21)11-16-3-1-5-18(12-16)20(23)24/h1-6,12-13,15,22H,7-11,14H2,(H,23,24)
• InChIKey: USZWNENBHCLMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}methyl)benzoic acid
• IUPAC Traditional name: 3-({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}methyl)benzoic acid
• Synonyms: 3-{[1-(3-hydroxybenzyl)-4-piperidinyl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9661818
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2482765
• LogD (pH = 7.4): 1.235348
• Log P: 1.2546936
• Molar Refractivity: 95.2244 cm^3
• Polarizability: 36.457806 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.68
• LOG S: -4.14
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5