2,6-dimethoxy-4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 626274
• Molecular Formular: C24H31NO5
• Molecular Mass: 413.50664
• Monoisotopic Mass: 413.2202231
• SMILES: c1(c(cc(cc1OC)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)OC)O
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2cccc(c2)OC(C)C)cc(c1O)OC
• InChI: InChI=1S/C24H31NO5/c1-16(2)30-20-9-5-7-18(13-20)23(26)19-8-6-10-25(15-19)14-17-11-21(28-3)24(27)22(12-17)29-4/h5,7,9,11-13,16,19,27H,6,8,10,14-15H2,1-4H3
• InChIKey: RLGSNPOCFKNPIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 4-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}-2,6-dimethoxyphenol
• Synonyms: [1-(4-hydroxy-3,5-dimethoxybenzyl)-3-piperidinyl](3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.328245
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9920973
• LogD (pH = 7.4): 3.5843415
• Log P: 3.7753265
• Molar Refractivity: 117.1836 cm^3
• Polarizability: 45.502132 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.16
• LOG S: -3.88
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5