N-(2-fluorophenyl)-3-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl}propanamide

• ChemBase ID: 596645
• Molecular Formular: C26H34FN3O2
• Molecular Mass: 439.5654632
• Monoisotopic Mass: 439.26350556
• SMILES: N1(C2CCN(c3ccc(cc3)OC)CC2)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)N1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C26H34FN3O2/c1-32-23-11-9-21(10-12-23)29-17-14-22(15-18-29)30-16-4-5-20(19-30)8-13-26(31)28-25-7-3-2-6-24(25)27/h2-3,6-7,9-12,20,22H,4-5,8,13-19H2,1H3,(H,28,31)
• InChIKey: UMOMRCIRNYZQBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorophenyl)-3-[1'-(4-methoxyphenyl)-1,4'-bipiperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.976866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8569243
• LogD (pH = 7.4): 2.0096116
• Log P: 4.3116627
• Molar Refractivity: 128.3756 cm^3
• Polarizability: 48.436054 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.28
• LOG S: -6.01
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6