2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridine-3-carboxamide

• ChemBase ID: 772344
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: n1c(sc2c1CCCC2)CN1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H23N5OS/c19-17(24)13-4-3-7-20-18(13)23-10-8-22(9-11-23)12-16-21-14-5-1-2-6-15(14)25-16/h3-4,7H,1-2,5-6,8-12H2,(H2,19,24)
• InChIKey: BKQCSKYTNBWPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridine-3-carboxamide
• Synonyms: 2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.742961
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1700677
• LogD (pH = 7.4): 2.0352552
• Log P: 2.0708766
• Molar Refractivity: 99.9162 cm^3
• Polarizability: 37.27484 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -4.18
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4