N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 507202
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1(c2cc(C(=O)NCCCN3C(CO)CCCC3)ccc2)cnnc1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H25N5O2/c24-12-17-6-1-2-9-22(17)10-4-8-19-18(25)15-5-3-7-16(11-15)23-13-20-21-14-23/h3,5,7,11,13-14,17,24H,1-2,4,6,8-10,12H2,(H,19,25)
• InChIKey: ICXIMLQBTJYGRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866527
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0633347
• LogD (pH = 7.4): -1.4804828
• Log P: 0.14891046
• Molar Refractivity: 109.1867 cm^3
• Polarizability: 37.3587 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.29
• LOG S: -2.81
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7