1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-2-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase ID: 601252
• Molecular Formular: C25H34N4O
• Molecular Mass: 406.56366
• Monoisotopic Mass: 406.27326173
• SMILES: N1(C(=O)CCC2CN(Cc3ncccc3)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C25H34N4O/c30-25(29-17-15-27(16-18-29)19-22-7-2-1-3-8-22)12-11-23-9-6-14-28(20-23)21-24-10-4-5-13-26-24/h1-5,7-8,10,13,23H,6,9,11-12,14-21H2
• InChIKey: NURFUANVASWZFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-2-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-2-ylmethyl)piperidin-3-yl]propan-1-one
• Synonyms: 1-benzyl-4-{3-[1-(2-pyridinylmethyl)-3-piperidinyl]propanoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0473667
• LogD (pH = 7.4): 2.0994666
• Log P: 2.7746787
• Molar Refractivity: 121.6809 cm^3
• Polarizability: 47.629772 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -2.16
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 7