2-methyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 513003
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: c1(nc(sc1)C)C(=O)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: O=C(c1csc(n1)C)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C14H21N3O2S/c1-10-15-12(9-20-10)14(18)16-11-7-19-8-13(11)17-5-3-2-4-6-17/h9,11,13H,2-8H2,1H3,(H,16,18)/t11-,13-/m0/s1
• InChIKey: BENDUOGGGFFFBJ-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-methyl-N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.33
• Polar Surface Area: 54.46 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.708304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97854525
• LogD (pH = 7.4): 0.6470123
• Log P: 0.98531437
• Molar Refractivity: 77.8862 cm^3
• Polarizability: 30.093893 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3