N-[2-(dimethylamino)ethyl]-1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-N-methylpiperidin-3-amine

• ChemBase ID: 523457
• Molecular Formular: C20H29FN4S
• Molecular Mass: 376.5344632
• Monoisotopic Mass: 376.20969617
• SMILES: n1c(csc1CN1CC(N(CCN(C)C)C)CCC1)c1ccc(cc1)F
• Canonical SMILES: CN(CCN(C1CCCN(C1)Cc1scc(n1)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C20H29FN4S/c1-23(2)11-12-24(3)18-5-4-10-25(13-18)14-20-22-19(15-26-20)16-6-8-17(21)9-7-16/h6-9,15,18H,4-5,10-14H2,1-3H3
• InChIKey: FURXCVMTIPSCDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-N-methylpiperidin-3-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-N-methylpiperidin-3-amine
• Synonyms: N-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-piperidinyl)-N,N',N'-trimethyl-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9224625
• LogD (pH = 7.4): 0.80458605
• Log P: 3.325233
• Molar Refractivity: 107.3661 cm^3
• Polarizability: 42.810596 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.01
• LOG S: -1.38
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 6