(4S)-N-[(2,4-dichlorophenyl)methyl]-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide

• ChemBase ID: 416204
• Molecular Formular: C17H24Cl2N2O3
• Molecular Mass: 375.29006
• Monoisotopic Mass: 374.116398
• SMILES: N1(C(=O)NCc2c(cc(cc2)Cl)Cl)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)NCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C17H24Cl2N2O3/c1-16(2)10-21(7-6-17(16,23)11-24-3)15(22)20-9-12-4-5-13(18)8-14(12)19/h4-5,8,23H,6-7,9-11H2,1-3H3,(H,20,22)/t17-/m1/s1
• InChIKey: IMLRQMUGKBBORI-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-N-[(2,4-dichlorophenyl)methyl]-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide
• IUPAC Traditional name: (4S)-N-[(2,4-dichlorophenyl)methyl]-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide
• Synonyms: (4S*)-N-(2,4-dichlorobenzyl)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.350776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4062846
• LogD (pH = 7.4): 2.4062843
• Log P: 2.4062848
• Molar Refractivity: 95.4716 cm^3
• Polarizability: 37.322685 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -4.52
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4