{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase ID: 829468
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1csc(n1)NC
• InChI: InChI=1S/C14H21N3O2S/c1-3-5-14(10-18)6-4-7-17(9-14)12(19)11-8-20-13(15-2)16-11/h3,8,18H,1,4-7,9-10H2,2H3,(H,15,16)
• InChIKey: DIPUSLRVSCECKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• Synonyms: (3-allyl-1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.030802
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3706197
• LogD (pH = 7.4): 1.3706274
• Log P: 1.3706275
• Molar Refractivity: 81.4658 cm^3
• Polarizability: 30.191252 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.19
• LOG S: -2.5
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5