(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase ID: 554103
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: N1(C(=O)NCCc2ccccc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C18H28N2O3/c1-17(2)13-20(12-10-18(17,22)14-23-3)16(21)19-11-9-15-7-5-4-6-8-15/h4-8,22H,9-14H2,1-3H3,(H,19,21)/t18-/m1/s1
• InChIKey: ZCLWSJARWMULRU-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5422
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4868561
• LogD (pH = 7.4): 1.4868562
• Log P: 1.4868566
• Molar Refractivity: 90.617 cm^3
• Polarizability: 35.354603 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.56
• LOG S: -3.72
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5