1-(4-benzylpiperidin-1-yl)-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase ID: 819189
• Molecular Formular: C25H33N3O2S
• Molecular Mass: 439.61342
• Monoisotopic Mass: 439.22934831
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CCC1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C25H33N3O2S/c1-19-26-23(18-31-19)25(30)28-15-9-20(10-16-28)7-8-24(29)27-13-11-22(12-14-27)17-21-5-3-2-4-6-21/h2-6,18,20,22H,7-17H2,1H3
• InChIKey: CLHDKOAMJQNZME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperidin-1-yl)-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperidin-1-yl)-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]propan-1-one
• Synonyms: 4-benzyl-1-(3-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}propanoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5013907
• LogD (pH = 7.4): 3.5013943
• Log P: 3.5013943
• Molar Refractivity: 124.7671 cm^3
• Polarizability: 47.763775 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -5.66
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6