1-[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]azetidin-3-ol

• ChemBase ID: 489711
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N1(c2ncc(C(=O)N3CCC(c4ccccc4)CCC3)cc2)CC(C1)O
• Canonical SMILES: OC1CN(C1)c1ccc(cn1)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H25N3O2/c25-19-14-24(15-19)20-9-8-18(13-22-20)21(26)23-11-4-7-17(10-12-23)16-5-2-1-3-6-16/h1-3,5-6,8-9,13,17,19,25H,4,7,10-12,14-15H2
• InChIKey: DEYIYJRFVNQHNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]azetidin-3-ol
• IUPAC Traditional name: 1-[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]azetidin-3-ol
• Synonyms: 1-{5-[(4-phenylazepan-1-yl)carbonyl]pyridin-2-yl}azetidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.76051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.591582
• LogD (pH = 7.4): 2.668878
• Log P: 2.6699653
• Molar Refractivity: 102.8951 cm^3
• Polarizability: 38.72984 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -2.97
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3