2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide

• ChemBase ID: 827007
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(nc2c(s1)cccc2)N1CCN(c2c(C(=O)NCC)cccn2)CC1
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H21N5OS/c1-2-20-18(25)14-6-5-9-21-17(14)23-10-12-24(13-11-23)19-22-15-7-3-4-8-16(15)26-19/h3-9H,2,10-13H2,1H3,(H,20,25)
• InChIKey: CBCQHDIORNUORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• IUPAC Traditional name: 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• Synonyms: 2-[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]-N-ethylnicotinamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.3120594
• LogD (pH = 7.4): 3.4498186
• Log P: 3.4519148
• Molar Refractivity: 104.4595 cm^3
• Polarizability: 39.738075 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.211112
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.22
• LOG S: -4.63
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3