3-(3-methylthiophene-2-carbonyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine

• ChemBase ID: 826367
• Molecular Formular: C19H25N3OS2
• Molecular Mass: 375.5513
• Monoisotopic Mass: 375.14390444
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2c(ccs2)C)CCC1)N1CCCC1
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H25N3OS2/c1-14-6-10-24-18(14)17(23)15-5-4-7-21(12-15)13-16-11-20-19(25-16)22-8-2-3-9-22/h6,10-11,15H,2-5,7-9,12-13H2,1H3
• InChIKey: VDZSFIRKUJBPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylthiophene-2-carbonyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine
• IUPAC Traditional name: 3-(3-methylthiophene-2-carbonyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine
• Synonyms: (3-methyl-2-thienyl)(1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.578068
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4618106
• LogD (pH = 7.4): 4.0343385
• Log P: 4.313526
• Molar Refractivity: 105.0122 cm^3
• Polarizability: 39.645996 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.14
• LOG S: -4.16
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5