1-(4-phenylpiperazin-1-yl)-3-{1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl}propan-1-one

• ChemBase ID: 575395
• Molecular Formular: C25H32N4O2
• Molecular Mass: 420.54718
• Monoisotopic Mass: 420.25252628
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)Cc1ccccn1
• InChI: InChI=1S/C25H32N4O2/c30-24(29-18-16-27(17-19-29)23-7-2-1-3-8-23)10-9-21-11-14-28(15-12-21)25(31)20-22-6-4-5-13-26-22/h1-8,13,21H,9-12,14-20H2
• InChIKey: YRBVPICLMZRTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenylpiperazin-1-yl)-3-{1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl}propan-1-one
• IUPAC Traditional name: 1-(4-phenylpiperazin-1-yl)-3-{1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl}propan-1-one
• Synonyms: 1-phenyl-4-{3-[1-(2-pyridinylacetyl)-4-piperidinyl]propanoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4736292
• LogD (pH = 7.4): 2.504111
• Log P: 2.5045116
• Molar Refractivity: 122.1745 cm^3
• Polarizability: 46.903946 Å^3
• Polar Surface Area: 56.75 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: 2.17
• LOG S: -4.29
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6