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

• ChemBase ID: 666777
• Molecular Formular: C22H27ClN2O4
• Molecular Mass: 418.91378
• Monoisotopic Mass: 418.16593503
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3cc(O)ccc3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C22H27ClN2O4/c1-28-12-9-24-22(27)17-5-6-21(20(23)14-17)29-19-7-10-25(11-8-19)15-16-3-2-4-18(26)13-16/h2-6,13-14,19,26H,7-12,15H2,1H3,(H,24,27)
• InChIKey: NZXRUNFZSNEEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.432436
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.57988
• LogD (pH = 7.4): 2.3138885
• Log P: 2.7226562
• Molar Refractivity: 114.3892 cm^3
• Polarizability: 43.99887 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: 2.92
• LOG S: -4.61
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7