1-(4-phenylpiperazine-1-carbonyl)-6-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane

• ChemBase ID: 607198
• Molecular Formular: C23H29N3OS
• Molecular Mass: 395.56086
• Monoisotopic Mass: 395.20313356
• SMILES: C1(C2(C1)CCN(Cc1sccc1)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccs1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H29N3OS/c27-22(26-14-12-25(13-15-26)19-5-2-1-3-6-19)21-17-23(21)8-10-24(11-9-23)18-20-7-4-16-28-20/h1-7,16,21H,8-15,17-18H2
• InChIKey: DDLKFEBROWZJRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenylpiperazine-1-carbonyl)-6-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane
• IUPAC Traditional name: 1-(4-phenylpiperazine-1-carbonyl)-6-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane
• Synonyms: 1-[(4-phenyl-1-piperazinyl)carbonyl]-6-(2-thienylmethyl)-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.30071616
• LogD (pH = 7.4): 1.973459
• Log P: 3.4026241
• Molar Refractivity: 115.2582 cm^3
• Polarizability: 44.20138 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.93
• LOG S: -3.44
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4