1-[3-(4-{[2-(1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one

• ChemBase ID: 545727
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: N1(c2cc(N3CCC(CC3)NCCc3ncsc3)ccc2)C(=O)CCC1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)N1CCC(CC1)NCCc1cscn1
• InChI: InChI=1S/C20H26N4OS/c25-20-5-2-10-24(20)19-4-1-3-18(13-19)23-11-7-16(8-12-23)21-9-6-17-14-26-15-22-17/h1,3-4,13-16,21H,2,5-12H2
• InChIKey: TWHOUMQLCMTWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-{[2-(1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[3-(4-{[2-(1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• Synonyms: 1-[3-(4-{[2-(1,3-thiazol-4-yl)ethyl]amino}-1-piperidinyl)phenyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4426187
• LogD (pH = 7.4): -0.48906064
• Log P: 1.7555778
• Molar Refractivity: 105.5154 cm^3
• Polarizability: 40.274525 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.66
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6