1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase ID: 822960
• Molecular Formular: C17H27N3O2S
• Molecular Mass: 337.48018
• Monoisotopic Mass: 337.18239812
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(c1csc(n1)C(C)C)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H27N3O2S/c1-13(2)15-18-14(10-23-15)16(21)20-9-5-6-17(22,12-20)11-19-7-3-4-8-19/h10,13,22H,3-9,11-12H2,1-2H3
• InChIKey: RGJWCQHUUBBZCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: 1-(2-isopropyl-1,3-thiazole-4-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• Synonyms: 1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.021487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4919591
• LogD (pH = 7.4): -0.016476968
• Log P: 1.8061414
• Molar Refractivity: 92.3615 cm^3
• Polarizability: 35.524105 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -2.27
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4