2-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide

• ChemBase ID: 430231
• Molecular Formular: C14H21N3O3S2
• Molecular Mass: 343.46484
• Monoisotopic Mass: 343.10243355
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC(N2CCCC2)CCC1
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N)N1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C14H21N3O3S2/c15-22(19,20)12-5-9-21-13(12)14(18)17-8-3-4-11(10-17)16-6-1-2-7-16/h5,9,11H,1-4,6-8,10H2,(H2,15,19,20)
• InChIKey: JDPWGXINHJFKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide
• IUPAC Traditional name: 2-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide
• Synonyms: 2-{[3-(1-pyrrolidinyl)-1-piperidinyl]carbonyl}-3-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.1510394
• Log P: 0.36683932
• Molar Refractivity: 86.7489 cm^3
• Polarizability: 33.862316 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.050044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9153073

供应商提供(Chembridge)

• Log P: -0.22
• LOG S: -2.83
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1