N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 750547
• Molecular Formular: C20H31N5OS
• Molecular Mass: 389.55804
• Monoisotopic Mass: 389.22493164
• SMILES: c12nc(cn1ccs2)CNC(=O)C1CN(C2CCN(CC2)C(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C20H31N5OS/c1-15(2)23-8-5-18(6-9-23)24-7-3-4-16(13-24)19(26)21-12-17-14-25-10-11-27-20(25)22-17/h10-11,14-16,18H,3-9,12-13H2,1-2H3,(H,21,26)
• InChIKey: IHXQJMOEUVHKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• Synonyms: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1'-isopropyl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.012801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.2904983
• LogD (pH = 7.4): -1.808804
• Log P: 1.26206
• Molar Refractivity: 121.0982 cm^3
• Polarizability: 42.398853 Å^3
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -2.77
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 4