N-(1-benzylpyrrolidin-3-yl)-3-[1-(dimethylsulfamoyl)piperidin-4-yl]propanamide

• ChemBase ID: 724959
• Molecular Formular: C21H34N4O3S
• Molecular Mass: 422.58466
• Monoisotopic Mass: 422.23516197
• SMILES: S(=O)(=O)(N1CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1)N(C)C
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C21H34N4O3S/c1-23(2)29(27,28)25-14-10-18(11-15-25)8-9-21(26)22-20-12-13-24(17-20)16-19-6-4-3-5-7-19/h3-7,18,20H,8-17H2,1-2H3,(H,22,26)
• InChIKey: LNGUIYSGUZDROR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(dimethylsulfamoyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(dimethylsulfamoyl)piperidin-4-yl]propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-{1-[(dimethylamino)sulfonyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3456335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9839511
• LogD (pH = 7.4): -0.21132368
• Log P: 0.7177341
• Molar Refractivity: 115.9036 cm^3
• Polarizability: 46.067978 Å^3
• Polar Surface Area: 72.96 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: 1.4
• LOG S: -4.36
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6