{5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 359057
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1c([nH]c2c1cc(C(=O)N1CC(COc3ccc(cc3)C)CCC1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C22H25N3O3/c1-15-4-7-18(8-5-15)28-14-16-3-2-10-25(12-16)22(27)17-6-9-19-20(11-17)24-21(13-26)23-19/h4-9,11,16,26H,2-3,10,12-14H2,1H3,(H,23,24)
• InChIKey: OURPCDIWHBXPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• Synonyms: [5-({3-[(4-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-1H-benzimidazol-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.693627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5195863
• LogD (pH = 7.4): 2.5307624
• Log P: 2.5311031
• Molar Refractivity: 107.7278 cm^3
• Polarizability: 42.292873 Å^3
• Polar Surface Area: 78.45 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: 1.88
• LOG S: -3.57
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5