N-cyclopropyl-1-{1-[1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 321070
• Molecular Formular: C23H35N3O2
• Molecular Mass: 385.5429
• Monoisotopic Mass: 385.27292738
• SMILES: C(=O)(NC1CC1)C1CCN(C2CCN(C(Cc3ccc(cc3)O)C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(Cc1ccc(cc1)O)C)NC1CC1
• InChI: InChI=1S/C23H35N3O2/c1-17(16-18-2-6-22(27)7-3-18)25-14-10-21(11-15-25)26-12-8-19(9-13-26)23(28)24-20-4-5-20/h2-3,6-7,17,19-21,27H,4-5,8-16H2,1H3,(H,24,28)
• InChIKey: XDQZGQMYGVGZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-yl}piperidine-4-carboxamide
• Synonyms: N-cyclopropyl-1'-[2-(4-hydroxyphenyl)-1-methylethyl]-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.47584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1078348
• LogD (pH = 7.4): -0.54047656
• Log P: 1.801986
• Molar Refractivity: 113.5185 cm^3
• Polarizability: 44.239693 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -2.43
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6