4-(hydroxymethyl)-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 325436
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: C(=O)(N(Cc1cnccc1)CCCn1cncc1)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)N(Cc1cccnc1)CCCn1cncc1
• InChI: InChI=1S/C20H22N4O2/c25-15-17-4-6-19(7-5-17)20(26)24(14-18-3-1-8-21-13-18)11-2-10-23-12-9-22-16-23/h1,3-9,12-13,16,25H,2,10-11,14-15H2
• InChIKey: IRZNGOMJMQRHLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-(hydroxymethyl)-N-[3-(imidazol-1-yl)propyl]-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 4-(hydroxymethyl)-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.891069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37247598
• LogD (pH = 7.4): 0.9079011
• Log P: 0.97757584
• Molar Refractivity: 101.0073 cm^3
• Polarizability: 38.080544 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.58
• LOG S: -0.95
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 8