4-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}-N-[(3-methylthiophen-2-yl)methyl]aniline

• ChemBase ID: 696137
• Molecular Formular: C23H28N4OS
• Molecular Mass: 408.55962
• Monoisotopic Mass: 408.19838254
• SMILES: N1(C(=O)c2ccc(NCc3c(ccs3)C)cc2)CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)NCc1sccc1C)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C23H28N4OS/c1-17-9-13-29-22(17)14-25-21-7-5-20(6-8-21)23(28)27-11-3-4-19(16-27)15-26-12-10-24-18(26)2/h5-10,12-13,19,25H,3-4,11,14-16H2,1-2H3
• InChIKey: IOSMEELBMPJASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}-N-[(3-methylthiophen-2-yl)methyl]aniline
• IUPAC Traditional name: 4-{3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbonyl}-N-[(3-methylthiophen-2-yl)methyl]aniline
• Synonyms: 4-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}carbonyl)-N-[(3-methyl-2-thienyl)methyl]aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.82905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.422054
• LogD (pH = 7.4): 3.1909308
• Log P: 3.435103
• Molar Refractivity: 120.1997 cm^3
• Polarizability: 44.633656 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.57
• LOG S: -5.22
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6