4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-1-(thiophene-2-carbonyl)piperidine

• ChemBase ID: 529943
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: c1(n(cnn1)C)CC1CCN(C2CCN(C(=O)c3sccc3)CC2)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)C1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C19H27N5OS/c1-22-14-20-21-18(22)13-15-4-8-23(9-5-15)16-6-10-24(11-7-16)19(25)17-3-2-12-26-17/h2-3,12,14-16H,4-11,13H2,1H3
• InChIKey: KHRLPOVEGDVZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-1-(thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 4-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-1-(thiophene-2-carbonyl)piperidine
• Synonyms: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1'-(2-thienylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.386287
• LogD (pH = 7.4): -0.952157
• Log P: 0.9370485
• Molar Refractivity: 106.1505 cm^3
• Polarizability: 39.38876 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.06
• LOG S: -3.18
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4