N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 364304
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: c1(C(=O)NC2CN(C3Cc4c(C3)cccc4)CCC2)ncsc1
• Canonical SMILES: O=C(c1cscn1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3OS/c22-18(17-11-23-12-19-17)20-15-6-3-7-21(10-15)16-8-13-4-1-2-5-14(13)9-16/h1-2,4-5,11-12,15-16H,3,6-10H2,(H,20,22)
• InChIKey: AUJKLCNIYLFCKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1,3-thiazole-4-carboxamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.523562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.058639195
• LogD (pH = 7.4): 1.7109289
• Log P: 2.6892042
• Molar Refractivity: 92.4472 cm^3
• Polarizability: 35.190445 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.01
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3