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

• ChemBase ID: 542942
• Molecular Formular: C22H27ClN2O3S
• Molecular Mass: 434.97938
• Monoisotopic Mass: 434.14309141
• SMILES: c1(scc(c1)CN1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1)C(=O)C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H27ClN2O3S/c1-15(26)21-10-17(14-29-21)13-25-9-3-4-16(12-25)5-8-22(27)24-18-6-7-20(28-2)19(23)11-18/h6-7,10-11,14,16H,3-5,8-9,12-13H2,1-2H3,(H,24,27)
• InChIKey: ZPYBEMZLKYMMQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-(3-chloro-4-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-(3-chloro-4-methoxyphenyl)propanamide
• Synonyms: 3-{1-[(5-acetyl-3-thienyl)methyl]-3-piperidinyl}-N-(3-chloro-4-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.303901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0896425
• LogD (pH = 7.4): 3.7137005
• Log P: 4.0500813
• Molar Refractivity: 118.9197 cm^3
• Polarizability: 45.317295 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.13
• LOG S: -5.01
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7