1-(4-benzylpiperazin-1-yl)-3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]propan-1-one

• ChemBase ID: 578122
• Molecular Formular: C24H37N3OS2
• Molecular Mass: 447.70008
• Monoisotopic Mass: 447.23780482
• SMILES: N1(C2CSCCSC2)CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C24H37N3OS2/c28-24(26-13-11-25(12-14-26)17-21-5-2-1-3-6-21)9-8-22-7-4-10-27(18-22)23-19-29-15-16-30-20-23/h1-3,5-6,22-23H,4,7-20H2
• InChIKey: OZFVJXCLMSUIEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]propan-1-one
• Synonyms: 1-benzyl-4-{3-[1-(1,4-dithiepan-6-yl)-3-piperidinyl]propanoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8257136
• LogD (pH = 7.4): 0.9788878
• Log P: 3.1400158
• Molar Refractivity: 132.1068 cm^3
• Polarizability: 51.687416 Å^3
• Polar Surface Area: 26.79 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: 3.63
• LOG S: -3.13
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6