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

• ChemBase ID: 546909
• Molecular Formular: C19H25N5O2S
• Molecular Mass: 387.4991
• Monoisotopic Mass: 387.17289607
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)nnsc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1csnn1
• InChI: InChI=1S/C19H25N5O2S/c1-26-18-7-3-2-6-17(18)23-11-9-22(10-12-23)15-5-4-8-24(13-15)19(25)16-14-27-21-20-16/h2-3,6-7,14-15H,4-5,8-13H2,1H3
• InChIKey: LPLYZPQZFILANK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(2-methoxyphenyl)-4-[1-(1,2,3-thiadiazol-4-ylcarbonyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8217283
• LogD (pH = 7.4): 2.1710494
• Log P: 2.3106039
• Molar Refractivity: 107.0979 cm^3
• Polarizability: 40.03787 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.5
• LOG S: -2.27
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3