3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide

• ChemBase ID: 355781
• Molecular Formular: C23H29ClN2O4
• Molecular Mass: 432.94036
• Monoisotopic Mass: 432.1815851
• SMILES: c1(CN2CCC(CCC(=O)Nc3c(cc(cc3)OC)OC)CC2)c(ccc(c1)Cl)O
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C23H29ClN2O4/c1-29-19-5-6-20(22(14-19)30-2)25-23(28)8-3-16-9-11-26(12-10-16)15-17-13-18(24)4-7-21(17)27/h4-7,13-14,16,27H,3,8-12,15H2,1-2H3,(H,25,28)
• InChIKey: AGUWHWYLPAGHTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide
• Synonyms: 3-[1-(5-chloro-2-hydroxybenzyl)-4-piperidinyl]-N-(2,4-dimethoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.738364
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.017904
• LogD (pH = 7.4): 2.5837185
• Log P: 2.903918
• Molar Refractivity: 120.1481 cm^3
• Polarizability: 45.99578 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.96
• LOG S: -4.46
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6