3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]-1-(piperidin-1-yl)propan-1-one

• ChemBase ID: 503071
• Molecular Formular: C20H28N4O3S
• Molecular Mass: 404.52632
• Monoisotopic Mass: 404.18821178
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)CCC(=O)N1CCCCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCCC1)CCc1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C20H28N4O3S/c1-22-18-8-7-16(28(26,27)24-13-5-6-14-24)15-17(18)21-19(22)9-10-20(25)23-11-3-2-4-12-23/h7-8,15H,2-6,9-14H2,1H3
• InChIKey: MEGCEHTWECCUGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]-1-(piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazol-2-yl]-1-(piperidin-1-yl)propan-1-one
• Synonyms: 1-methyl-2-(3-oxo-3-piperidin-1-ylpropyl)-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3732334
• LogD (pH = 7.4): 1.380964
• Log P: 1.3810636
• Molar Refractivity: 108.4491 cm^3
• Polarizability: 43.536114 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.38
• LOG S: -4.53
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4