4-[3-(benzylcarbamoyl)phenoxy]-N-(propan-2-yl)piperidine-1-carboxamide

• ChemBase ID: 476605
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCc3ccccc3)ccc2)CC1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C23H29N3O3/c1-17(2)25-23(28)26-13-11-20(12-14-26)29-21-10-6-9-19(15-21)22(27)24-16-18-7-4-3-5-8-18/h3-10,15,17,20H,11-14,16H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: XGJQWBOUDLAEQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(benzylcarbamoyl)phenoxy]-N-(propan-2-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-[3-(benzylcarbamoyl)phenoxy]-N-isopropylpiperidine-1-carboxamide
• Synonyms: 4-{3-[(benzylamino)carbonyl]phenoxy}-N-isopropylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.422545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5315778
• LogD (pH = 7.4): 2.531578
• Log P: 2.531578
• Molar Refractivity: 113.572 cm^3
• Polarizability: 43.458424 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.31
• LOG S: -4.91
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6