[3-(prop-2-en-1-yl)-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidin-3-yl]methanol

• ChemBase ID: 619001
• Molecular Formular: C15H25N3OS
• Molecular Mass: 295.4435
• Monoisotopic Mass: 295.17183344
• SMILES: c1(c(nns1)C(C)C)CN1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1snnc1C(C)C
• InChI: InChI=1S/C15H25N3OS/c1-4-6-15(11-19)7-5-8-18(10-15)9-13-14(12(2)3)16-17-20-13/h4,12,19H,1,5-11H2,2-3H3
• InChIKey: AILRBGQPECNRHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(prop-2-en-1-yl)-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidin-3-yl]methanol
• IUPAC Traditional name: {1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• Synonyms: {3-allyl-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56752914
• LogD (pH = 7.4): 2.312093
• Log P: 2.9084299
• Molar Refractivity: 84.5082 cm^3
• Polarizability: 32.2889 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -2.64
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6