1-{4-[(2-cyclopentyl-2-phenylethyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 685742
• Molecular Formular: C20H30N2O
• Molecular Mass: 314.465
• Monoisotopic Mass: 314.23581359
• SMILES: N1(C(=O)C)CCC(NCC(c2ccccc2)C2CCCC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)NCC(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C20H30N2O/c1-16(23)22-13-11-19(12-14-22)21-15-20(18-9-5-6-10-18)17-7-3-2-4-8-17/h2-4,7-8,18-21H,5-6,9-15H2,1H3
• InChIKey: BAVWOPSHFKIJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-cyclopentyl-2-phenylethyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2-cyclopentyl-2-phenylethyl)amino]piperidin-1-yl}ethanone
• Synonyms: 1-acetyl-N-(2-cyclopentyl-2-phenylethyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6369927
• LogD (pH = 7.4): -0.21788417
• Log P: 2.5959284
• Molar Refractivity: 94.8043 cm^3
• Polarizability: 37.32985 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.2
• LOG S: -3.37
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5