2-{4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]phenyl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 688905
• Molecular Formular: C23H35N3O2
• Molecular Mass: 385.5429
• Monoisotopic Mass: 385.27292738
• SMILES: C(=O)(N1CCCC1)Cc1ccc(N2CCC(N3CC(OC)CCC3)CC2)cc1
• Canonical SMILES: COC1CCCN(C1)C1CCN(CC1)c1ccc(cc1)CC(=O)N1CCCC1
• InChI: InChI=1S/C23H35N3O2/c1-28-22-5-4-14-26(18-22)21-10-15-24(16-11-21)20-8-6-19(7-9-20)17-23(27)25-12-2-3-13-25/h6-9,21-22H,2-5,10-18H2,1H3
• InChIKey: HJHIIJXJUOGPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]phenyl}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-{4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]phenyl}-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 3-methoxy-1'-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]phenyl}-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1847619
• LogD (pH = 7.4): 0.088681415
• Log P: 2.2106402
• Molar Refractivity: 114.6566 cm^3
• Polarizability: 44.014214 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.77
• LOG S: -3.38
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4