3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 511087
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CCC(CC1)c1cccc(c1)O)cccc2
• InChI: InChI=1S/C22H25N3O3/c26-15-21-23-19-6-1-2-7-20(19)25(21)13-10-22(28)24-11-8-16(9-12-24)17-4-3-5-18(27)14-17/h1-7,14,16,26-27H,8-13,15H2
• InChIKey: INVPIOGHLIAGDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one
• Synonyms: 3-(1-{3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanoyl}piperidin-4-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.45466
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0619814
• LogD (pH = 7.4): 2.1075664
• Log P: 2.1120262
• Molar Refractivity: 107.1742 cm^3
• Polarizability: 42.512093 Å^3
• Polar Surface Area: 78.59 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: 2.82
• LOG S: -3.79
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 5