N-[(4-hydroxyazepan-4-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 739819
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: n1(cnnc1)c1ccc(C(=O)NCC2(CCNCCC2)O)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCC1(O)CCNCCC1
• InChI: InChI=1S/C16H21N5O2/c22-15(18-10-16(23)6-1-8-17-9-7-16)13-2-4-14(5-3-13)21-11-19-20-12-21/h2-5,11-12,17,23H,1,6-10H2,(H,18,22)
• InChIKey: BJTQCDGCYAALKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxyazepan-4-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[(4-hydroxyazepan-4-yl)methyl]-4-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[(4-hydroxy-4-azepanyl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.32168
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.9620178
• LogD (pH = 7.4): -3.1129193
• Log P: -0.7549374
• Molar Refractivity: 99.1806 cm^3
• Polarizability: 33.679844 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.38
• LOG S: -2.48
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 4