(3R,4R)-4-cyclopropyl-4-hydroxy-3-methyl-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase ID: 650377
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: N1(C(=O)NCCc2ccccc2)C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CC1)NCCc1ccccc1
• InChI: InChI=1S/C18H26N2O2/c1-14-13-20(12-10-18(14,22)16-7-8-16)17(21)19-11-9-15-5-3-2-4-6-15/h2-6,14,16,22H,7-13H2,1H3,(H,19,21)/t14-,18+/m1/s1
• InChIKey: AIIUADFWCXHYDY-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclopropyl-4-hydroxy-3-methyl-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-4-cyclopropyl-4-hydroxy-3-methyl-N-(2-phenylethyl)piperidine-1-carboxamide
• Synonyms: (3R*,4R*)-4-cyclopropyl-4-hydroxy-3-methyl-N-(2-phenylethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.257176
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8220576
• LogD (pH = 7.4): 1.8220577
• Log P: 1.8220578
• Molar Refractivity: 87.1726 cm^3
• Polarizability: 33.93097 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.94
• LOG S: -3.92
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4