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

• ChemBase ID: 647023
• Molecular Formular: C23H36FN3O
• Molecular Mass: 389.5498432
• Monoisotopic Mass: 389.28424101
• SMILES: C(=O)(C1N(C)CCCCC1)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CN(C(=O)C1CCCCCN1C)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C23H36FN3O/c1-25-14-7-3-4-10-22(25)23(28)26(2)18-19-11-15-27(16-12-19)17-13-20-8-5-6-9-21(20)24/h5-6,8-9,19,22H,3-4,7,10-18H2,1-2H3
• InChIKey: YRLCHNLMVVGFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2149744
• LogD (pH = 7.4): 1.2960923
• Log P: 3.4586966
• Molar Refractivity: 114.0297 cm^3
• Polarizability: 44.012253 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: 4.29
• LOG S: -2.16
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6