1-(4-phenylpiperazin-1-yl)-3-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)propan-1-one

• ChemBase ID: 563773
• Molecular Formular: C27H39N3O2
• Molecular Mass: 437.61746
• Monoisotopic Mass: 437.3042275
• SMILES: C1(C2(C1)CCCCC2)C(=O)N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)C1CC21CCCCC2
• InChI: InChI=1S/C27H39N3O2/c31-25(29-19-17-28(18-20-29)23-7-3-1-4-8-23)10-9-22-11-15-30(16-12-22)26(32)24-21-27(24)13-5-2-6-14-27/h1,3-4,7-8,22,24H,2,5-6,9-21H2
• InChIKey: ILVADQOUOWXBBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenylpiperazin-1-yl)-3-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)propan-1-one
• IUPAC Traditional name: 1-(4-phenylpiperazin-1-yl)-3-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)propan-1-one
• Synonyms: 1-phenyl-4-{3-[1-(spiro[2.5]oct-1-ylcarbonyl)-4-piperidinyl]propanoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7351873
• LogD (pH = 7.4): 3.7387903
• Log P: 3.7388365
• Molar Refractivity: 128.4052 cm^3
• Polarizability: 49.64461 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.28
• LOG S: -5.11
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5