N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase ID: 587684
• Molecular Formular: C23H30FN3O2
• Molecular Mass: 399.5016032
• Monoisotopic Mass: 399.23220544
• SMILES: c1(noc2c1CCCC2)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1noc2c1CCCC2)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C23H30FN3O2/c1-26(23(28)22-19-9-3-5-11-21(19)29-25-22)15-17-7-6-13-27(16-17)14-12-18-8-2-4-10-20(18)24/h2,4,8,10,17H,3,5-7,9,11-16H2,1H3
• InChIKey: GSJKXTKVHCJBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0226935
• LogD (pH = 7.4): 2.7684476
• Log P: 3.9227817
• Molar Refractivity: 113.2678 cm^3
• Polarizability: 42.197 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -4.44
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6