1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine

• ChemBase ID: 524952
• Molecular Formular: C19H31N5O3S
• Molecular Mass: 409.54614
• Monoisotopic Mass: 409.21476088
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H31N5O3S/c1-21-14-18(20-15-21)28(26,27)24-11-6-17(7-12-24)23-10-4-5-16(13-23)19(25)22-8-2-3-9-22/h14-17H,2-13H2,1H3
• InChIKey: IASMGTZBOPYKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• IUPAC Traditional name: 1-(1-methylimidazol-4-ylsulfonyl)-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• Synonyms: 1'-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.0519922
• LogD (pH = 7.4): -1.3719978
• Log P: 0.028323505
• Molar Refractivity: 109.0099 cm^3
• Polarizability: 42.41505 Å^3
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.17
• LOG S: -3.64
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 3