N-[(4-hydroxyphenyl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide

• ChemBase ID: 578448
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C(=O)(N(Cc1ccc(cc1)O)Cc1ccncc1)C1N(C)CCCCC1
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)C1CCCCCN1C)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O2/c1-23-14-4-2-3-5-20(23)21(26)24(16-18-10-12-22-13-11-18)15-17-6-8-19(25)9-7-17/h6-13,20,25H,2-5,14-16H2,1H3
• InChIKey: GQVHOCBPPOEDIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxyphenyl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide
• IUPAC Traditional name: N-[(4-hydroxyphenyl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide
• Synonyms: N-(4-hydroxybenzyl)-1-methyl-N-(4-pyridinylmethyl)-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.510614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.026340201
• LogD (pH = 7.4): 1.8766581
• Log P: 2.5589142
• Molar Refractivity: 103.2258 cm^3
• Polarizability: 40.045597 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -1.5
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5