N-{[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase ID: 361418
• Molecular Formular: C22H23N5OS
• Molecular Mass: 405.51592
• Monoisotopic Mass: 405.16233138
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(Cc2cc3c(nsn3)cc2)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C22H23N5OS/c28-22(21-11-17-5-1-2-6-18(17)24-21)23-12-16-4-3-9-27(14-16)13-15-7-8-19-20(10-15)26-29-25-19/h1-2,5-8,10-11,16,24H,3-4,9,12-14H2,(H,23,28)
• InChIKey: IVALEKPPJKZFDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: N-{[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• Synonyms: N-{[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-piperidinyl]methyl}-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.370704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0637141
• LogD (pH = 7.4): 2.8186538
• Log P: 3.463391
• Molar Refractivity: 116.2624 cm^3
• Polarizability: 46.13101 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: 3.75
• LOG S: -5.07
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5