1-(4-benzylpiperazin-1-yl)-3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}propan-1-one

• ChemBase ID: 403826
• Molecular Formular: C25H35N3OS
• Molecular Mass: 425.6299
• Monoisotopic Mass: 425.25008376
• SMILES: N1(C(=O)CCC2CN(Cc3sc(cc3)C)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: Cc1ccc(s1)CN1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H35N3OS/c1-21-9-11-24(30-21)20-27-13-5-8-23(19-27)10-12-25(29)28-16-14-26(15-17-28)18-22-6-3-2-4-7-22/h2-4,6-7,9,11,23H,5,8,10,12-20H2,1H3
• InChIKey: WORNQRHTIKXJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}propan-1-one
• Synonyms: 1-benzyl-4-(3-{1-[(5-methyl-2-thienyl)methyl]-3-piperidinyl}propanoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.44211832
• LogD (pH = 7.4): 2.465914
• Log P: 4.4696217
• Molar Refractivity: 126.3062 cm^3
• Polarizability: 48.925648 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.61
• LOG S: -3.36
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7