1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 715298
• Molecular Formular: C18H29N3O3S
• Molecular Mass: 367.50616
• Monoisotopic Mass: 367.1929628
• SMILES: N1(C(=O)CCc2c(ncs2)C)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H29N3O3S/c1-14-17(25-13-19-14)2-3-18(23)21-10-15(8-16(11-21)12-22)9-20-4-6-24-7-5-20/h13,15-16,22H,2-12H2,1H3/t15-,16-/m1/s1
• InChIKey: GNZVJMUNWNTLKA-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: [(3R*,5R*)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8768075
• LogD (pH = 7.4): -0.3445625
• Log P: -0.101111256
• Molar Refractivity: 98.8665 cm^3
• Polarizability: 38.272728 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.41
• LOG S: -2.57
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6