1-{3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-oxopropyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 486400
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCC(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C19H25N3O3S/c1-12-6-9-26-18(12)15-4-7-21(11-16(15)23)17(24)5-8-22-14(3)10-13(2)20-19(22)25/h6,9-10,15-16,23H,4-5,7-8,11H2,1-3H3/t15-,16-/m1/s1
• InChIKey: JINPPSAAWHQPOD-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-oxopropyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-{3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-{3-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.362311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0913646
• LogD (pH = 7.4): 1.091365
• Log P: 1.0913651
• Molar Refractivity: 102.7271 cm^3
• Polarizability: 38.62633 Å^3
• Polar Surface Area: 73.21 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: 1.43
• LOG S: -3.16
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4