N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-4-methylpiperidine-4-carboxamide

• ChemBase ID: 627507
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(=O)(NCC(c1cc(Oc2ccccc2)ccc1)O)C1(CCNCC1)C
• Canonical SMILES: O=C(C1(C)CCNCC1)NCC(c1cccc(c1)Oc1ccccc1)O
• InChI: InChI=1S/C21H26N2O3/c1-21(10-12-22-13-11-21)20(25)23-15-19(24)16-6-5-9-18(14-16)26-17-7-3-2-4-8-17/h2-9,14,19,22,24H,10-13,15H2,1H3,(H,23,25)
• InChIKey: WRXPYWBXORUGDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-4-methylpiperidine-4-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-4-methylpiperidine-4-carboxamide
• Synonyms: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-4-methylpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.99978
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7775124
• LogD (pH = 7.4): -0.17292002
• Log P: 2.4474053
• Molar Refractivity: 101.1111 cm^3
• Polarizability: 39.85026 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.93
• LOG S: -4.29
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6