3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 537047
• Molecular Formular: C17H23N3OS2
• Molecular Mass: 349.51402
• Monoisotopic Mass: 349.12825437
• SMILES: n1c(c(sc1)CCC(=O)NC1CCN(Cc2sccc2)CC1)C
• Canonical SMILES: O=C(NC1CCN(CC1)Cc1cccs1)CCc1scnc1C
• InChI: InChI=1S/C17H23N3OS2/c1-13-16(23-12-18-13)4-5-17(21)19-14-6-8-20(9-7-14)11-15-3-2-10-22-15/h2-3,10,12,14H,4-9,11H2,1H3,(H,19,21)
• InChIKey: CJRVLMISBKKASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: 3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(2-thienylmethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.338076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8197492
• LogD (pH = 7.4): 0.9311732
• Log P: 2.0590591
• Molar Refractivity: 95.3771 cm^3
• Polarizability: 36.700428 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -3.0
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6