N-benzyl-3-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 431683
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: N1(C(Cc2cnccc2)C)CCC(Oc2cc(C(=O)NCc3ccccc3)ccc2)CC1
• Canonical SMILES: CC(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C27H31N3O2/c1-21(17-23-9-6-14-28-19-23)30-15-12-25(13-16-30)32-26-11-5-10-24(18-26)27(31)29-20-22-7-3-2-4-8-22/h2-11,14,18-19,21,25H,12-13,15-17,20H2,1H3,(H,29,31)
• InChIKey: LKYIFFHYRIKFMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: N-benzyl-3-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• Synonyms: N-benzyl-3-({1-[1-methyl-2-(3-pyridinyl)ethyl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.574629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8607968
• LogD (pH = 7.4): 2.5964608
• Log P: 3.853207
• Molar Refractivity: 128.1895 cm^3
• Polarizability: 49.43563 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.0
• LOG S: -5.16
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8