dimethyl(2-{2-[1-(pyrrolidine-1-sulfonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase ID: 497594
• Molecular Formular: C16H29N5O2S
• Molecular Mass: 355.49876
• Monoisotopic Mass: 355.20419619
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)CCN(C)C)CC1)N1CCCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C16H29N5O2S/c1-18(2)13-14-19-12-7-17-16(19)15-5-10-21(11-6-15)24(22,23)20-8-3-4-9-20/h7,12,15H,3-6,8-11,13-14H2,1-2H3
• InChIKey: JPQAXPFNYFTPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{2-[1-(pyrrolidine-1-sulfonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{2-[1-(pyrrolidine-1-sulfonyl)piperidin-4-yl]imidazol-1-yl}ethyl)amine
• Synonyms: N,N-dimethyl-2-{2-[1-(1-pyrrolidinylsulfonyl)-4-piperidinyl]-1H-imidazol-1-yl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.6703115
• LogD (pH = 7.4): -1.7053847
• Log P: -0.17418471
• Molar Refractivity: 96.0769 cm^3
• Polarizability: 37.924297 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.94
• LOG S: -1.29
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4