N-{[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase ID: 552451
• Molecular Formular: C22H23N5OS
• Molecular Mass: 405.51592
• Monoisotopic Mass: 405.16233138
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(Cc2nc3c(s2)cccc3)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NCC1CCCN(C1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C22H23N5OS/c28-22(21-16-7-1-2-8-17(16)25-26-21)23-12-15-6-5-11-27(13-15)14-20-24-18-9-3-4-10-19(18)29-20/h1-4,7-10,15H,5-6,11-14H2,(H,23,28)(H,25,26)
• InChIKey: KXDGRJDPJUCYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• Synonyms: N-{[1-(1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]methyl}-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.22939
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1203797
• LogD (pH = 7.4): 2.7978044
• Log P: 3.054986
• Molar Refractivity: 114.8568 cm^3
• Polarizability: 46.079433 Å^3
• Polar Surface Area: 73.91 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: 3.62
• LOG S: -5.46
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5