1-(4-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidine-1-carbonyl}phenyl)ethan-1-one

• ChemBase ID: 570263
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)CC(C2CCN(CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)C(=O)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C22H32N2O2/c1-16(2)14-23-11-8-19(9-12-23)21-10-13-24(15-21)22(26)20-6-4-18(5-7-20)17(3)25/h4-7,16,19,21H,8-15H2,1-3H3
• InChIKey: KQFPBUSCLGHKAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidine-1-carbonyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidine-1-carbonyl}phenyl)ethanone
• Synonyms: 1-(4-{[3-(1-isobutyl-4-piperidinyl)-1-pyrrolidinyl]carbonyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.865158
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.64651895
• LogD (pH = 7.4): 0.21459228
• Log P: 2.8186507
• Molar Refractivity: 106.7639 cm^3
• Polarizability: 40.906395 Å^3
• Polar Surface Area: 40.62 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: 2.99
• LOG S: -3.88
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4