1-(4-benzylpiperidin-1-yl)-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase ID: 662432
• Molecular Formular: C26H33N3O2
• Molecular Mass: 419.55912
• Monoisotopic Mass: 419.25727731
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CCC1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C26H33N3O2/c30-25(28-15-12-23(13-16-28)19-22-5-2-1-3-6-22)9-8-21-10-17-29(18-11-21)26(31)24-7-4-14-27-20-24/h1-7,14,20-21,23H,8-13,15-19H2
• InChIKey: XAHTYQSUOQCNGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperidin-1-yl)-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperidin-1-yl)-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]propan-1-one
• Synonyms: 3-({4-[3-(4-benzyl-1-piperidinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1110673
• LogD (pH = 7.4): 3.1159513
• Log P: 3.116014
• Molar Refractivity: 123.3331 cm^3
• Polarizability: 47.315613 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.44
• LOG S: -4.95
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6