5-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase ID: 783694
• Molecular Formular: C24H27N3OS
• Molecular Mass: 405.55568
• Monoisotopic Mass: 405.1874835
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1)N(C)C
• Canonical SMILES: CN(c1ncc(s1)CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)C
• InChI: InChI=1S/C24H27N3OS/c1-26(2)24-25-13-19(29-24)15-27-12-4-6-18(14-27)23(28)21-11-10-17-9-8-16-5-3-7-20(21)22(16)17/h3,5,7,10-11,13,18H,4,6,8-9,12,14-15H2,1-2H3
• InChIKey: DALXIAQRVTYDKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.410404
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.680648
• LogD (pH = 7.4): 4.4275794
• Log P: 5.0340195
• Molar Refractivity: 120.2705 cm^3
• Polarizability: 46.57113 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.86
• LOG S: -4.72
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4