N-({1-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase ID: 413613
• Molecular Formular: C18H21N3O3S2
• Molecular Mass: 391.50764
• Monoisotopic Mass: 391.10243355
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)/C=C/c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)/C=C/c1cccnc1
• InChI: InChI=1S/C18H21N3O3S2/c22-17(8-7-15-4-1-9-19-12-15)21-10-2-5-16(14-21)13-20-26(23,24)18-6-3-11-25-18/h1,3-4,6-9,11-12,16,20H,2,5,10,13-14H2/b8-7+
• InChIKey: CVCVTHPFAOQKJZ-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC Traditional name: N-({1-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• Synonyms: N-({1-[(2E)-3-(3-pyridinyl)-2-propenoyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798572
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5707209
• LogD (pH = 7.4): 1.630902
• Log P: 1.6470081
• Molar Refractivity: 102.0791 cm^3
• Polarizability: 39.903103 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -4.38
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5