dimethyl(3-{2-[1-(pyrrolidine-1-sulfonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase ID: 460012
• Molecular Formular: C17H31N5O2S
• Molecular Mass: 369.52534
• Monoisotopic Mass: 369.21984626
• SMILES: S(=O)(=O)(N1CC(c2n(ccn2)CCCN(C)C)CCC1)N1CCCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C17H31N5O2S/c1-19(2)9-6-10-20-14-8-18-17(20)16-7-5-13-22(15-16)25(23,24)21-11-3-4-12-21/h8,14,16H,3-7,9-13,15H2,1-2H3
• InChIKey: ODAFEKBWCRBDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(3-{2-[1-(pyrrolidine-1-sulfonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC Traditional name: dimethyl(3-{2-[1-(pyrrolidine-1-sulfonyl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• Synonyms: N,N-dimethyl-3-{2-[1-(1-pyrrolidinylsulfonyl)-3-piperidinyl]-1H-imidazol-1-yl}-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.0412164
• LogD (pH = 7.4): -2.22812
• Log P: 0.04168248
• Molar Refractivity: 100.7883 cm^3
• Polarizability: 39.761345 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.67
• LOG S: -1.62
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 5