3-(azetidine-1-carbonyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine

• ChemBase ID: 464385
• Molecular Formular: C22H33N3O
• Molecular Mass: 355.51692
• Monoisotopic Mass: 355.26236269
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)N1CCC1
• Canonical SMILES: O=C(N1CCC1)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H33N3O/c26-22(24-13-5-14-24)20-8-4-12-25(18-20)21-10-16-23(17-11-21)15-9-19-6-2-1-3-7-19/h1-3,6-7,20-21H,4-5,8-18H2
• InChIKey: AMQACYITMDLLPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine
• Synonyms: 3-(azetidin-1-ylcarbonyl)-1'-(2-phenylethyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.445179
• LogD (pH = 7.4): -1.0801071
• Log P: 1.9879724
• Molar Refractivity: 107.5467 cm^3
• Polarizability: 41.809006 Å^3
• Polar Surface Area: 26.79 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: 2.79
• LOG S: -4.17
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5