2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}thiophen-3-amine

• ChemBase ID: 642532
• Molecular Formular: C17H28N4OS
• Molecular Mass: 336.49542
• Monoisotopic Mass: 336.19838254
• SMILES: c1(C(=O)N2CCC(C(N3CCN(CC3)C)C)CC2)c(ccs1)N
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1sccc1N)C
• InChI: InChI=1S/C17H28N4OS/c1-13(20-10-8-19(2)9-11-20)14-3-6-21(7-4-14)17(22)16-15(18)5-12-23-16/h5,12-14H,3-4,6-11,18H2,1-2H3
• InChIKey: BSZSEZANAMVIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}thiophen-3-amine
• IUPAC Traditional name: 2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}thiophen-3-amine
• Synonyms: 2-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}carbonyl)-3-thiophenamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5783347
• LogD (pH = 7.4): -0.16391346
• Log P: 1.7562951
• Molar Refractivity: 97.2581 cm^3
• Polarizability: 36.64521 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.8
• LOG S: -2.34
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 3