1-{4-[3-(phenylamino)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 382080
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC(Nc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccccc1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H27N3O2/c1-15(23)21-12-9-16(10-13-21)19(24)22-11-5-8-18(14-22)20-17-6-3-2-4-7-17/h2-4,6-7,16,18,20H,5,8-14H2,1H3
• InChIKey: IUJARHRQZNYDPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(phenylamino)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(phenylamino)piperidine-1-carbonyl]piperidin-1-yl}ethanone
• Synonyms: 1-[(1-acetyl-4-piperidinyl)carbonyl]-N-phenyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8396636
• LogD (pH = 7.4): 0.8702433
• Log P: 0.8706475
• Molar Refractivity: 95.7508 cm^3
• Polarizability: 36.369385 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.02
• LOG S: -2.77
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3