5-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 790191
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1c([nH]c2c1cc(C(=O)N1CC(COc3ccc(cc3)OC)CCC1)cc2)C
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C22H25N3O3/c1-15-23-20-10-5-17(12-21(20)24-15)22(26)25-11-3-4-16(13-25)14-28-19-8-6-18(27-2)7-9-19/h5-10,12,16H,3-4,11,13-14H2,1-2H3,(H,23,24)
• InChIKey: BWZJCXQBEUMUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• Synonyms: 5-({3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}carbonyl)-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.203982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3951185
• LogD (pH = 7.4): 2.6721008
• Log P: 2.6772585
• Molar Refractivity: 107.4476 cm^3
• Polarizability: 42.34938 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.92
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5