N-[2-(dimethylamino)ethyl]-1-ethyl-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)piperidine-4-carboxamide

• ChemBase ID: 713957
• Molecular Formular: C25H41FN4O
• Molecular Mass: 432.6176432
• Monoisotopic Mass: 432.32644017
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)C(=O)N(CC1CCCN(C1)Cc1ccccc1F)CCN(C)C
• InChI: InChI=1S/C25H41FN4O/c1-4-28-14-11-22(12-15-28)25(31)30(17-16-27(2)3)19-21-8-7-13-29(18-21)20-23-9-5-6-10-24(23)26/h5-6,9-10,21-22H,4,7-8,11-20H2,1-3H3
• InChIKey: NYMQFHJEBGCGAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-1-ethyl-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-1-ethyl-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)piperidine-4-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-1-ethyl-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.9267673
• LogD (pH = 7.4): -0.8346463
• Log P: 2.6752808
• Molar Refractivity: 127.7526 cm^3
• Polarizability: 49.29639 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.16
• LOG S: -0.51
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 7