N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylpiperidine-2-carboxamide

• ChemBase ID: 340231
• Molecular Formular: C22H34FN3O
• Molecular Mass: 375.5232632
• Monoisotopic Mass: 375.26859094
• SMILES: C(=O)(C1N(C)CCCC1)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CN1CCCCC1C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H34FN3O/c1-24-13-6-5-9-21(24)22(27)25(2)17-18-10-14-26(15-11-18)16-12-19-7-3-4-8-20(19)23/h3-4,7-8,18,21H,5-6,9-17H2,1-2H3
• InChIKey: IWTBCWRYMGONNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylpiperidine-2-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylpiperidine-2-carboxamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,1-dimethyl-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2465098
• LogD (pH = 7.4): 1.2421324
• Log P: 3.0141277
• Molar Refractivity: 109.4287 cm^3
• Polarizability: 42.170353 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.73
• LOG S: -1.86
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6