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

• ChemBase ID: 579532
• Molecular Formular: C22H35N3O
• Molecular Mass: 357.5328
• Monoisotopic Mass: 357.27801276
• SMILES: N1(C2CCN(CC2)C(C)C)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: CC(N1CCC(CC1)N1CCC(CC1)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C22H35N3O/c1-18(2)24-16-11-21(12-17-24)25-14-9-20(10-15-25)22(26)23-13-8-19-6-4-3-5-7-19/h3-7,18,20-21H,8-17H2,1-2H3,(H,23,26)
• InChIKey: UTBJFAQGZIOJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.009197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9682846
• LogD (pH = 7.4): -0.41658384
• Log P: 2.493337
• Molar Refractivity: 109.075 cm^3
• Polarizability: 42.62297 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -4.53
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6