4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)-N-[4-(propan-2-yl)phenyl]piperazine-1-carboxamide

• ChemBase ID: 645689
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: C(=O)(N1CC(N(Cc2cocc2)CC1)CCO)Nc1ccc(cc1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H29N3O3/c1-16(2)18-3-5-19(6-4-18)22-21(26)24-10-9-23(20(14-24)7-11-25)13-17-8-12-27-15-17/h3-6,8,12,15-16,20,25H,7,9-11,13-14H2,1-2H3,(H,22,26)
• InChIKey: UHHAAYKJMOVSKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)-N-[4-(propan-2-yl)phenyl]piperazine-1-carboxamide
• IUPAC Traditional name: 4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)-N-(4-isopropylphenyl)piperazine-1-carboxamide
• Synonyms: 4-(3-furylmethyl)-3-(2-hydroxyethyl)-N-(4-isopropylphenyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.711545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6177505
• LogD (pH = 7.4): 2.652789
• Log P: 2.711235
• Molar Refractivity: 107.5859 cm^3
• Polarizability: 40.711765 Å^3
• Polar Surface Area: 68.95 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: 2.32
• LOG S: -3.89
• Polar Surface Area: 68.95 Å^2
• Rotatable Bonds: 6