1-(4-benzylpiperidin-1-yl)-3-{1-[3-(pyridin-4-yl)propanoyl]piperidin-4-yl}propan-1-one

• ChemBase ID: 551211
• Molecular Formular: C28H37N3O2
• Molecular Mass: 447.61228
• Monoisotopic Mass: 447.28857744
• SMILES: N1(C(=O)CCc2ccncc2)CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CCC1CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C28H37N3O2/c32-27(8-6-23-10-16-29-17-11-23)30-18-12-24(13-19-30)7-9-28(33)31-20-14-26(15-21-31)22-25-4-2-1-3-5-25/h1-5,10-11,16-17,24,26H,6-9,12-15,18-22H2
• InChIKey: XDZAJUMLQUDKJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4241817
• LogD (pH = 7.4): 3.539007
• Log P: 3.5407481
• Molar Refractivity: 131.9855 cm^3
• Polarizability: 51.218964 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.32
• LOG S: -5.17
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 8