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

• ChemBase ID: 840106
• Molecular Formular: C19H29ClN2O4
• Molecular Mass: 384.89756
• Monoisotopic Mass: 384.1815851
• SMILES: c1(c(cc(cc1OC)CN1CCC(CCC(=O)NCCOC)CC1)Cl)O
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C19H29ClN2O4/c1-25-10-7-21-18(23)4-3-14-5-8-22(9-6-14)13-15-11-16(20)19(24)17(12-15)26-2/h11-12,14,24H,3-10,13H2,1-2H3,(H,21,23)
• InChIKey: HRFFORFDBHLUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.681467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1429382
• LogD (pH = 7.4): 1.5167143
• Log P: 1.7354853
• Molar Refractivity: 103.17 cm^3
• Polarizability: 40.165127 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.0
• LOG S: -2.92
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7