N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 663216
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: n1c2cc(C(=O)NCCN3CC(CO)CCC3)ccc2sc1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C16H21N3O2S/c20-10-12-2-1-6-19(9-12)7-5-17-16(21)13-3-4-15-14(8-13)18-11-22-15/h3-4,8,11-12,20H,1-2,5-7,9-10H2,(H,17,21)
• InChIKey: UICAKGDNCHOBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1,3-benzothiazole-5-carboxamide
• Synonyms: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.549815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4676535
• LogD (pH = 7.4): 0.29939634
• Log P: 1.0266497
• Molar Refractivity: 87.5664 cm^3
• Polarizability: 34.60665 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.31
• LOG S: -3.1
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5