1-(3-chlorophenyl)-4-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]piperazine

• ChemBase ID: 483596
• Molecular Formular: C21H27ClN4OS
• Molecular Mass: 418.98328
• Monoisotopic Mass: 418.15941018
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(Cl)ccc4)CC3)CCC2)c(nc(s1)C)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C21H27ClN4OS/c1-15-20(28-16(2)23-15)21(27)26-8-4-7-19(14-26)25-11-9-24(10-12-25)18-6-3-5-17(22)13-18/h3,5-6,13,19H,4,7-12,14H2,1-2H3
• InChIKey: KMXIHWHENWMZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(3-chlorophenyl)-4-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5695964
• LogD (pH = 7.4): 2.9777117
• Log P: 3.1433988
• Molar Refractivity: 115.5382 cm^3
• Polarizability: 43.73509 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.28
• LOG S: -4.74
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3