4-{[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]amino}butan-1-ol

• ChemBase ID: 525900
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(NCCCCO)cc1
• Canonical SMILES: OCCCCNc1ccc(cn1)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c26-16-5-4-13-23-21-11-10-20(17-24-21)22(27)25-14-6-9-19(12-15-25)18-7-2-1-3-8-18/h1-3,7-8,10-11,17,19,26H,4-6,9,12-16H2,(H,23,24)
• InChIKey: VZXZXWRVYNDKFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]amino}butan-1-ol
• IUPAC Traditional name: 4-{[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]amino}butan-1-ol
• Synonyms: 4-({5-[(4-phenylazepan-1-yl)carbonyl]pyridin-2-yl}amino)butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5951908
• LogD (pH = 7.4): 2.7218783
• Log P: 2.7237797
• Molar Refractivity: 110.4691 cm^3
• Polarizability: 41.301758 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.89
• LOG S: -4.35
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7