1-methyl-N-(3-{4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propyl)piperidine-2-carboxamide

• ChemBase ID: 689266
• Molecular Formular: C28H37N3O2
• Molecular Mass: 447.61228
• Monoisotopic Mass: 447.28857744
• SMILES: N1(C(C(=O)NCCCOc2ccc(CN3CC=C(CC3)c3ccccc3)cc2)CCCC1)C
• Canonical SMILES: CN1CCCCC1C(=O)NCCCOc1ccc(cc1)CN1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C28H37N3O2/c1-30-18-6-5-10-27(30)28(32)29-17-7-21-33-26-13-11-23(12-14-26)22-31-19-15-25(16-20-31)24-8-3-2-4-9-24/h2-4,8-9,11-15,27H,5-7,10,16-22H2,1H3,(H,29,32)
• InChIKey: ZOXTWZIMLPTYOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(3-{4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propyl)piperidine-2-carboxamide
• IUPAC Traditional name: 1-methyl-N-(3-{4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}propyl)piperidine-2-carboxamide
• Synonyms: 1-methyl-N-(3-{4-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]phenoxy}propyl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1332697
• LogD (pH = 7.4): 2.3745449
• Log P: 3.9528654
• Molar Refractivity: 136.1208 cm^3
• Polarizability: 52.73132 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.45
• LOG S: -4.33
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9