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

• ChemBase ID: 673162
• Molecular Formular: C23H30FN3O2
• Molecular Mass: 399.5016032
• Monoisotopic Mass: 399.23220544
• SMILES: C(=O)(c1c(nccc1)OC)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1cccnc1OC)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H30FN3O2/c1-3-27(23(28)21-10-5-12-25-22(21)29-2)17-19-8-6-13-26(16-19)14-11-18-7-4-9-20(24)15-18/h4-5,7,9-10,12,15,19H,3,6,8,11,13-14,16-17H2,1-2H3
• InChIKey: BRDVWLDYZWOOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-methoxypyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-methoxypyridine-3-carboxamide
• Synonyms: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-2-methoxynicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.60652834
• LogD (pH = 7.4): 2.3459647
• Log P: 3.53196
• Molar Refractivity: 114.0525 cm^3
• Polarizability: 43.172894 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.56
• LOG S: -4.17
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6