4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzonitrile

• ChemBase ID: 340356
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccc(C#N)cc2)CCC1)N1CCCC1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H32N4O/c24-16-19-5-7-20(8-6-19)17-25-14-9-22(10-15-25)27-13-3-4-21(18-27)23(28)26-11-1-2-12-26/h5-8,21-22H,1-4,9-15,17-18H2
• InChIKey: QBMCAAVQXDNPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC Traditional name: 4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzonitrile
• Synonyms: 4-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.618896
• LogD (pH = 7.4): -0.6376127
• Log P: 2.0727699
• Molar Refractivity: 113.1579 cm^3
• Polarizability: 43.702206 Å^3
• Polar Surface Area: 50.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.27
• LOG S: -4.18
• Polar Surface Area: 50.58 Å^2
• Rotatable Bonds: 4