3-phenyl-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 341416
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCc3ccccc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C24H35N3O2/c28-23(11-10-20-7-2-1-3-8-20)25-17-12-22(13-18-25)27-16-6-9-21(19-27)24(29)26-14-4-5-15-26/h1-3,7-8,21-22H,4-6,9-19H2
• InChIKey: ZLKMVBILIDOABE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-phenyl-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1'-(3-phenylpropanoyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3840855
• LogD (pH = 7.4): -0.08979333
• Log P: 1.9980035
• Molar Refractivity: 116.4178 cm^3
• Polarizability: 45.234768 Å^3
• Polar Surface Area: 43.86 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: 3.03
• LOG S: -4.69
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5