N-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

• ChemBase ID: 775786
• Molecular Formular: C19H23N5O3S
• Molecular Mass: 401.48262
• Monoisotopic Mass: 401.15216062
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(CNC(=O)c2[nH]c3c(c2)cccc3)CCC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O3S/c1-23-12-18(21-13-23)28(26,27)24-8-4-5-14(11-24)10-20-19(25)17-9-15-6-2-3-7-16(15)22-17/h2-3,6-7,9,12-14,22H,4-5,8,10-11H2,1H3,(H,20,25)
• InChIKey: XJSSFDSCJABMRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: N-{[1-(1-methylimidazol-4-ylsulfonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• Synonyms: N-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.370687
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1306721
• LogD (pH = 7.4): 1.1313983
• Log P: 1.1314117
• Molar Refractivity: 107.3536 cm^3
• Polarizability: 42.161034 Å^3
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -3.25
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 4