N-[(5-chloro-2-propoxyphenyl)methyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase ID: 602821
• Molecular Formular: C17H25ClN2O3
• Molecular Mass: 340.845
• Monoisotopic Mass: 340.15537035
• SMILES: C1(C(=O)NCc2c(ccc(c2)Cl)OCCC)(CCN(CC1)C)O
• Canonical SMILES: CCCOc1ccc(cc1CNC(=O)C1(O)CCN(CC1)C)Cl
• InChI: InChI=1S/C17H25ClN2O3/c1-3-10-23-15-5-4-14(18)11-13(15)12-19-16(21)17(22)6-8-20(2)9-7-17/h4-5,11,22H,3,6-10,12H2,1-2H3,(H,19,21)
• InChIKey: KWPHMTWIWWOBER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-2-propoxyphenyl)methyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC Traditional name: N-[(5-chloro-2-propoxyphenyl)methyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• Synonyms: N-(5-chloro-2-propoxybenzyl)-4-hydroxy-1-methylpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0873922
• LogD (pH = 7.4): 0.680213
• Log P: 1.6812699
• Molar Refractivity: 91.7089 cm^3
• Polarizability: 35.761814 Å^3
• Polar Surface Area: 61.8 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: 1.94
• LOG S: -3.34
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6