4-[(4-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde

• ChemBase ID: 403649
• Molecular Formular: C22H29N5O3S
• Molecular Mass: 443.56236
• Monoisotopic Mass: 443.19911081
• SMILES: C(=O)(N1C(CCOc2ccc(CN3CCN(C=O)CC3)cc2)CCCC1)c1nsnc1
• Canonical SMILES: O=CN1CCN(CC1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1nsnc1
• InChI: InChI=1S/C22H29N5O3S/c28-17-26-12-10-25(11-13-26)16-18-4-6-20(7-5-18)30-14-8-19-3-1-2-9-27(19)22(29)21-15-23-31-24-21/h4-7,15,17,19H,1-3,8-14,16H2
• InChIKey: MLVZYHSQQPPDOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-[(4-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde
• Synonyms: 4-(4-{2-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-2-piperidinyl]ethoxy}benzyl)-1-piperazinecarbaldehyde

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.34211168
• LogD (pH = 7.4): 1.5313302
• Log P: 1.6203947
• Molar Refractivity: 120.9373 cm^3
• Polarizability: 45.651794 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.41
• LOG S: -1.25
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7