N-[7-(3-methoxypiperidine-1-carbonyl)-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-yl]methanesulfonamide

• ChemBase ID: 538943
• Molecular Formular: C23H28N4O4S
• Molecular Mass: 456.55782
• Monoisotopic Mass: 456.1831264
• SMILES: c1(C(=O)N2CC(OC)CCC2)c2c(ncn2CCc2ccccc2)cc(NS(=O)(=O)C)c1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1cc(cc2c1n(CCc1ccccc1)cn2)NS(=O)(=O)C
• InChI: InChI=1S/C23H28N4O4S/c1-31-19-9-6-11-26(15-19)23(28)20-13-18(25-32(2,29)30)14-21-22(20)27(16-24-21)12-10-17-7-4-3-5-8-17/h3-5,7-8,13-14,16,19,25H,6,9-12,15H2,1-2H3
• InChIKey: KNKSUAMKRWDGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7-(3-methoxypiperidine-1-carbonyl)-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-yl]methanesulfonamide
• IUPAC Traditional name: N-[7-(3-methoxypiperidine-1-carbonyl)-1-(2-phenylethyl)-1,3-benzodiazol-5-yl]methanesulfonamide
• Synonyms: N-[7-[(3-methoxy-1-piperidinyl)carbonyl]-1-(2-phenylethyl)-1H-benzimidazol-5-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.194717
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3626924
• LogD (pH = 7.4): 1.5223881
• Log P: 1.586035
• Molar Refractivity: 123.0425 cm^3
• Polarizability: 48.761986 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.46
• LOG S: -3.51
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5