N-[(2-chlorophenyl)methyl]-3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 665138
• Molecular Formular: C19H23ClN4O2S
• Molecular Mass: 406.92952
• Monoisotopic Mass: 406.12302468
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)c(nns1)C
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C19H23ClN4O2S/c1-13-18(27-23-22-13)19(26)24-10-4-5-14(12-24)8-9-17(25)21-11-15-6-2-3-7-16(15)20/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,21,25)
• InChIKey: VEIAMKYXPAKBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.158677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.653271
• LogD (pH = 7.4): 2.6532712
• Log P: 2.6532712
• Molar Refractivity: 107.2207 cm^3
• Polarizability: 40.45847 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -4.63
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6