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

• ChemBase ID: 763660
• Molecular Formular: C25H31ClN2O3
• Molecular Mass: 442.97824
• Monoisotopic Mass: 442.20232054
• SMILES: N1(C2Cc3c(CC2)cccc3)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H31ClN2O3/c1-30-15-12-27-25(29)20-7-9-24(23(26)17-20)31-22-10-13-28(14-11-22)21-8-6-18-4-2-3-5-19(18)16-21/h2-5,7,9,17,21-22H,6,8,10-16H2,1H3,(H,27,29)
• InChIKey: ZPNURZSAPKBSQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-methoxyethyl)-4-{[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 3-chloro-N-(2-methoxyethyl)-4-{[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]oxy}benzamide
• Synonyms: 3-chloro-N-(2-methoxyethyl)-4-{[1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7387395
• LogD (pH = 7.4): 2.2230983
• Log P: 4.0311246
• Molar Refractivity: 124.7441 cm^3
• Polarizability: 48.021866 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.08
• LOG S: -5.97
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6