2-(hydroxymethyl)-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 774690
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: n1c([nH]c2c1cc(C(=O)NCCCN1C(CO)CCCC1)cc2)CO
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C18H26N4O3/c23-11-14-4-1-2-8-22(14)9-3-7-19-18(25)13-5-6-15-16(10-13)21-17(12-24)20-15/h5-6,10,14,23-24H,1-4,7-9,11-12H2,(H,19,25)(H,20,21)
• InChIKey: AVGSIAZFCOJTCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-(hydroxymethyl)-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-(hydroxymethyl)-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.713758
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.2767112
• LogD (pH = 7.4): -1.674459
• Log P: -0.1715845
• Molar Refractivity: 96.0755 cm^3
• Polarizability: 37.92822 Å^3
• Polar Surface Area: 101.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.63
• LOG S: -2.26
• Polar Surface Area: 101.48 Å^2
• Rotatable Bonds: 7