1-methyl-3-(1-phenylpiperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 292486
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: Cn1c(=O)n(C2CCN(CC2)c2ccccc2)c2c1cccc2
• Canonical SMILES: O=c1n(C)c2c(n1C1CCN(CC1)c1ccccc1)cccc2
• InChI: InChI=1S/C19H21N3O/c1-20-17-9-5-6-10-18(17)22(19(20)23)16-11-13-21(14-12-16)15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3
• InChIKey: NDMRYPIZSHKSMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(1-phenylpiperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-methyl-3-(1-phenylpiperidin-4-yl)-1,3-benzodiazol-2-one
• Synonyms: 1-Methyl-3-(1-phenylpiperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one

Database IDs

• CAS Number: 521177-46-8
• PubChem SID: 180678017
• PubChem CID: 70701045

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9428263
• LogD (pH = 7.4): 3.149936
• Log P: 3.1533344
• Molar Refractivity: 92.1762 cm^3
• Polarizability: 34.818527 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%