1-(2-methyl-1H-pyrrole-3-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 516316
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(C(=O)N2CCC(c3n(Cc4ncsc4)ccn3)CC2)c([nH]cc1)C
• Canonical SMILES: O=C(c1cc[nH]c1C)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H21N5OS/c1-13-16(2-5-19-13)18(24)22-7-3-14(4-8-22)17-20-6-9-23(17)10-15-11-25-12-21-15/h2,5-6,9,11-12,14,19H,3-4,7-8,10H2,1H3
• InChIKey: WQQMVKIYOAPWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1H-pyrrole-3-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(2-methyl-1H-pyrrole-3-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• Synonyms: 1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: -0.43
• LOG S: -2.73

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.022327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85833514
• LogD (pH = 7.4): 1.4860014
• Log P: 1.5133944
• Molar Refractivity: 98.2255 cm^3
• Polarizability: 36.67575 Å^3
• Polar Surface Area: 66.81 Å^2