2-[1-(3-{2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}propyl)-1H-1,2-diazepin-4-yl]ethan-1-ol

• ChemBase ID: 127717
• Molecular Formular: C24H25N3O
• Molecular Mass: 371.4748
• Monoisotopic Mass: 371.19976244
• SMILES: OCCC1=CC=CN(N=C1)CCCN1c2ccccc2C=Cc2ccccc12
• Canonical SMILES: OCCC1=CC=CN(N=C1)CCCN1c2ccccc2C=Cc2c1cccc2
• InChI: InChI=1S/C24H25N3O/c28-18-14-20-7-5-15-26(25-19-20)16-6-17-27-23-10-3-1-8-21(23)12-13-22-9-2-4-11-24(22)27/h1-5,7-13,15,19,28H,6,14,16-18H2
• InChIKey: ZINSSHRARDCSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}propyl)-1H-1,2-diazepin-4-yl]ethan-1-ol
• IUPAC Traditional name: homopipramol
• Synonyms: Homopipramol

Database IDs

• CAS Number: 35142-68-8
• PubChem SID: 162222035
• PubChem CID: 20055332; 216247
• Chemspider ID: 16736632
• Unique Ingredient Identifier: 09YNW8E5CT
• Wikipedia Title: Homopipramol

CALCULATED PROPERTIES

• Acid pKa: 15.916973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.264086
• LogD (pH = 7.4): 3.3997047
• Log P: 3.4766865
• Molar Refractivity: 118.1724 cm^3
• Polarizability: 43.645626 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true