2-chloro-4-({[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}methyl)-6-methoxyphenol

• ChemBase ID: 702049
• Molecular Formular: C20H23ClN4O2
• Molecular Mass: 386.87522
• Monoisotopic Mass: 386.15095368
• SMILES: c1(c(cc(cc1OC)CN(Cc1ccncc1)CCCn1cncc1)Cl)O
• Canonical SMILES: COc1cc(CN(Cc2ccncc2)CCCn2cncc2)cc(c1O)Cl
• InChI: InChI=1S/C20H23ClN4O2/c1-27-19-12-17(11-18(21)20(19)26)14-25(13-16-3-5-22-6-4-16)9-2-8-24-10-7-23-15-24/h3-7,10-12,15,26H,2,8-9,13-14H2,1H3
• InChIKey: VQRHSTXXJHDFGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-({[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}methyl)-6-methoxyphenol
• IUPAC Traditional name: 2-chloro-4-({[3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}methyl)-6-methoxyphenol
• Synonyms: 2-chloro-4-{[[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino]methyl}-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8691807
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.58100015
• LogD (pH = 7.4): 1.5920374
• Log P: 1.9519026
• Molar Refractivity: 107.1112 cm^3
• Polarizability: 41.094337 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -1.67
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 9