1-{4-[(4-phenylpiperazin-1-yl)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 339743
• Molecular Formular: C25H35N3O2
• Molecular Mass: 409.5643
• Monoisotopic Mass: 409.27292738
• SMILES: N1(CCN(Cc2ccc(OCC(CN3CCCCC3)O)cc2)CC1)c1ccccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H35N3O2/c29-24(20-26-13-5-2-6-14-26)21-30-25-11-9-22(10-12-25)19-27-15-17-28(18-16-27)23-7-3-1-4-8-23/h1,3-4,7-12,24,29H,2,5-6,13-21H2
• InChIKey: PIDITBXHUCRDFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-phenylpiperazin-1-yl)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-{4-[(4-phenylpiperazin-1-yl)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-{4-[(4-phenyl-1-piperazinyl)methyl]phenoxy}-3-(1-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Polarizability: 47.912952 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.079128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6183283
• LogD (pH = 7.4): 1.7738044
• Log P: 3.7338867
• Molar Refractivity: 123.7361 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 3.71
• LOG S: -3.41