ethyl 4-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase ID: 372487
• Molecular Formular: C17H26ClN3O2S
• Molecular Mass: 371.92524
• Monoisotopic Mass: 371.14342577
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3sc(cc3)Cl)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C17H26ClN3O2S/c1-2-23-17(22)21-10-8-20(9-11-21)14-4-3-7-19(12-14)13-15-5-6-16(18)24-15/h5-6,14H,2-4,7-13H2,1H3
• InChIKey: SPCMEHRYTKNPFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• Synonyms: ethyl 4-{1-[(5-chloro-2-thienyl)methyl]-3-piperidinyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.55902225
• LogD (pH = 7.4): 2.3385947
• Log P: 3.1318867
• Molar Refractivity: 97.3791 cm^3
• Polarizability: 38.37392 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.12
• LOG S: -3.13
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3