4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

• ChemBase ID: 567087
• Molecular Formular: C28H31N3O2
• Molecular Mass: 441.56464
• Monoisotopic Mass: 441.24162725
• SMILES: C(=O)(NC1c2c(CCC1)cccc2)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NC1CCCc2c1cccc2
• InChI: InChI=1S/C28H31N3O2/c32-28(30-27-10-5-7-21-6-1-2-9-26(21)27)22-11-13-24(14-12-22)33-25-15-18-31(19-16-25)20-23-8-3-4-17-29-23/h1-4,6,8-9,11-14,17,25,27H,5,7,10,15-16,18-20H2,(H,30,32)
• InChIKey: LTJIAPYMZQLTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• IUPAC Traditional name: 4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• Synonyms: 4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}-N-(1,2,3,4-tetrahydro-1-naphthalenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.138025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.556019
• LogD (pH = 7.4): 4.021075
• Log P: 4.2182355
• Molar Refractivity: 130.6753 cm^3
• Polarizability: 50.541405 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.35
• LOG S: -5.92
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6