3-[5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)pyridin-2-yl]benzoic acid

• ChemBase ID: 594357
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(c2cc(C(=O)O)ccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1cccc(c1)C(=O)O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C24H29N3O3/c28-23(27-13-5-12-26(14-15-27)21-8-2-1-3-9-21)20-10-11-22(25-17-20)18-6-4-7-19(16-18)24(29)30/h4,6-7,10-11,16-17,21H,1-3,5,8-9,12-15H2,(H,29,30)
• InChIKey: VFHJQXKAJCUYCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)pyridin-2-yl]benzoic acid
• IUPAC Traditional name: 3-[5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)pyridin-2-yl]benzoic acid
• Synonyms: 3-{5-[(4-cyclohexyl-1,4-diazepan-1-yl)carbonyl]pyridin-2-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.981335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71099097
• LogD (pH = 7.4): 0.7121461
• Log P: 0.7181159
• Molar Refractivity: 116.723 cm^3
• Polarizability: 45.864452 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.27
• LOG S: -4.96
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4