3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)benzonitrile

• ChemBase ID: 664039
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: N1(C(=O)c2cc(C#N)ccc2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C22H25N3O/c1-24(2)16-17-9-11-19(12-10-17)21-8-3-4-13-25(21)22(26)20-7-5-6-18(14-20)15-23/h5-7,9-12,14,21H,3-4,8,13,16H2,1-2H3
• InChIKey: RZNMUYYFCUBFMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)benzonitrile
• IUPAC Traditional name: 3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)benzonitrile
• Synonyms: 3-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.546391
• LogD (pH = 7.4): 2.176649
• Log P: 3.7033374
• Molar Refractivity: 105.6189 cm^3
• Polarizability: 40.123013 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -4.04
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 4