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

• ChemBase ID: 775777
• Molecular Formular: C18H27ClN2O3
• Molecular Mass: 354.87158
• Monoisotopic Mass: 354.17102041
• SMILES: c1(CN2CCC(CCC(=O)NCCOC)CC2)c(ccc(c1)Cl)O
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C18H27ClN2O3/c1-24-11-8-20-18(23)5-2-14-6-9-21(10-7-14)13-15-12-16(19)3-4-17(15)22/h3-4,12,14,22H,2,5-11,13H2,1H3,(H,20,23)
• InChIKey: HDDFNPNKTBRBQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.738368
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7312979
• LogD (pH = 7.4): 0.834518
• Log P: 1.1547798
• Molar Refractivity: 96.7068 cm^3
• Polarizability: 37.599003 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -2.91
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7