N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)cyclopentanecarboxamide

• ChemBase ID: 410695
• Molecular Formular: C23H36FN3O
• Molecular Mass: 389.5498432
• Monoisotopic Mass: 389.28424101
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)C1CCCC1
• Canonical SMILES: CN(CCN(C(=O)C1CCCC1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H36FN3O/c1-25(2)14-15-27(23(28)20-9-3-4-10-20)17-19-8-7-13-26(16-19)18-21-11-5-6-12-22(21)24/h5-6,11-12,19-20H,3-4,7-10,13-18H2,1-2H3
• InChIKey: JMZPUDKDJTYKIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)cyclopentanecarboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)cyclopentanecarboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8742075
• LogD (pH = 7.4): 1.6504512
• Log P: 3.5007806
• Molar Refractivity: 113.8789 cm^3
• Polarizability: 44.08497 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.21
• LOG S: -4.78
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 8