1-(4-methoxyphenyl)-4-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperazine

• ChemBase ID: 551410
• Molecular Formular: C22H29N3O2S
• Molecular Mass: 399.54956
• Monoisotopic Mass: 399.19804818
• SMILES: C(=O)(c1c(ccs1)C)N1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C22H29N3O2S/c1-17-9-15-28-21(17)22(26)25-10-3-4-19(16-25)24-13-11-23(12-14-24)18-5-7-20(27-2)8-6-18/h5-9,15,19H,3-4,10-14,16H2,1-2H3
• InChIKey: AQLFMLWJEJQMDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-4-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(4-methoxyphenyl)-4-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(4-methoxyphenyl)-4-{1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.018582
• LogD (pH = 7.4): 3.5326262
• Log P: 3.7623186
• Molar Refractivity: 115.103 cm^3
• Polarizability: 43.48155 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.82
• LOG S: -3.89
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3