4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1λ6-thiane-1,1-dione

• ChemBase ID: 479909
• Molecular Formular: C18H30N4O3S
• Molecular Mass: 382.5208
• Monoisotopic Mass: 382.20386184
• SMILES: S1(=O)(=O)CCC(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C18H30N4O3S/c1-20(2)10-11-21-9-7-19-17(21)16-4-3-8-22(14-16)18(23)15-5-12-26(24,25)13-6-15/h7,9,15-16H,3-6,8,10-14H2,1-2H3
• InChIKey: UPYNPBUDESIKBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-1λ^6-thiane-1,1-dione
• Synonyms: 2-(2-{1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.0953326
• LogD (pH = 7.4): -2.1398575
• Log P: -0.6105482
• Molar Refractivity: 102.318 cm^3
• Polarizability: 40.16847 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.7
• LOG S: -2.7
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 5