4-[3-(azocane-1-carbonyl)phenoxy]-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase ID: 490498
• Molecular Formular: C21H33N3O4S
• Molecular Mass: 423.56942
• Monoisotopic Mass: 423.21917755
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3CCCCCCC3)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)N1CCCCCCC1
• InChI: InChI=1S/C21H33N3O4S/c1-22(2)29(26,27)24-15-11-19(12-16-24)28-20-10-8-9-18(17-20)21(25)23-13-6-4-3-5-7-14-23/h8-10,17,19H,3-7,11-16H2,1-2H3
• InChIKey: SQIKGDJFABZDHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(azocane-1-carbonyl)phenoxy]-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC Traditional name: 4-[3-(azocane-1-carbonyl)phenoxy]-N,N-dimethylpiperidine-1-sulfonamide
• Synonyms: 4-[3-(1-azocanylcarbonyl)phenoxy]-N,N-dimethyl-1-piperidinesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5931059
• LogD (pH = 7.4): 1.5931075
• Log P: 1.5931075
• Molar Refractivity: 114.6284 cm^3
• Polarizability: 45.0186 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.1
• LOG S: -4.87
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3