1-[1-(3-hydroxypropyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase ID: 324036
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(CC1)CCCO
• Canonical SMILES: OCCCN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H35N3O2/c26-17-5-13-24-15-10-21(11-16-24)25-14-4-8-20(18-25)22(27)23-12-9-19-6-2-1-3-7-19/h1-3,6-7,20-21,26H,4-5,8-18H2,(H,23,27)
• InChIKey: PFFDESSSLGISCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-hydroxypropyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(3-hydroxypropyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• Synonyms: 1'-(3-hydroxypropyl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.673938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0043945
• LogD (pH = 7.4): -1.7022969
• Log P: 1.2457192
• Molar Refractivity: 110.9113 cm^3
• Polarizability: 43.222332 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -3.2
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 8