N-[(3-chlorophenyl)methyl]-3-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 742443
• Molecular Formular: C21H25ClN2O3
• Molecular Mass: 388.8878
• Monoisotopic Mass: 388.15537035
• SMILES: C(=O)(c1c(cco1)C)N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)c1occc1C
• InChI: InChI=1S/C21H25ClN2O3/c1-15-9-12-27-20(15)21(26)24-10-7-16(8-11-24)5-6-19(25)23-14-17-3-2-4-18(22)13-17/h2-4,9,12-13,16H,5-8,10-11,14H2,1H3,(H,23,25)
• InChIKey: FCUFYQSZNNGANL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-chlorobenzyl)-3-[1-(3-methyl-2-furoyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.530535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2964382
• LogD (pH = 7.4): 3.2964382
• Log P: 3.2964382
• Molar Refractivity: 106.0562 cm^3
• Polarizability: 40.331028 Å^3
• Polar Surface Area: 62.55 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: 2.96
• LOG S: -5.68
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6