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

• ChemBase ID: 621550
• Molecular Formular: C16H22Cl2N2O3
• Molecular Mass: 361.26348
• Monoisotopic Mass: 360.10074793
• SMILES: C(=O)(N1CC([C@](CC1)(O)COC)(C)C)Nc1c(cc(cc1)Cl)Cl
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H22Cl2N2O3/c1-15(2)9-20(7-6-16(15,22)10-23-3)14(21)19-13-5-4-11(17)8-12(13)18/h4-5,8,22H,6-7,9-10H2,1-3H3,(H,19,21)/t16-/m1/s1
• InChIKey: AHSJLGMSBJNDQG-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.040049
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.69938
• LogD (pH = 7.4): 2.6993706
• Log P: 2.6993802
• Molar Refractivity: 92.4174 cm^3
• Polarizability: 35.493412 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.91
• LOG S: -4.32
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3