2-methoxy-5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}phenol

• ChemBase ID: 824032
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C22H27NO4/c1-26-19-7-3-5-16(13-19)8-9-17-6-4-12-23(15-17)22(25)18-10-11-21(27-2)20(24)14-18/h3,5,7,10-11,13-14,17,24H,4,6,8-9,12,15H2,1-2H3
• InChIKey: SRFUHDCEEGZQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}phenol
• IUPAC Traditional name: 2-methoxy-5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}phenol
• Synonyms: 2-methoxy-5-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.267687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8905368
• LogD (pH = 7.4): 3.8848035
• Log P: 3.8906107
• Molar Refractivity: 105.7477 cm^3
• Polarizability: 40.47964 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.79
• LOG S: -5.13
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6