4-(1H-imidazol-1-yl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine-4-carboxylic acid

• ChemBase ID: 573259
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C1(n2cncc2)(C(=O)O)CCN(CC1)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC(CC1)(C(=O)O)n1ccnc1
• InChI: InChI=1S/C19H25N3O4/c1-25-13-16-11-15(3-4-17(16)26-2)12-21-8-5-19(6-9-21,18(23)24)22-10-7-20-14-22/h3-4,7,10-11,14H,5-6,8-9,12-13H2,1-2H3,(H,23,24)
• InChIKey: LPHNECLUOVMCGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-[4-methoxy-3-(methoxymethyl)benzyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1073985
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8058592
• LogD (pH = 7.4): -1.2172312
• Log P: -1.2533782
• Molar Refractivity: 98.1279 cm^3
• Polarizability: 37.83852 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.18
• LOG S: -4.9
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 7