3-(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-3-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 461972
• Molecular Formular: C27H38N4O2
• Molecular Mass: 450.61622
• Monoisotopic Mass: 450.29947648
• SMILES: N1(C(=O)CCC2CN(Cc3ccc(OC(C)C)cc3)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C27H38N4O2/c1-22(2)33-25-11-8-24(9-12-25)21-29-15-5-6-23(20-29)10-13-27(32)31-18-16-30(17-19-31)26-7-3-4-14-28-26/h3-4,7-9,11-12,14,22-23H,5-6,10,13,15-21H2,1-2H3
• InChIKey: UGJVOZVTYCGGEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-3-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-{1-[(4-isopropoxyphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 1-{3-[1-(4-isopropoxybenzyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.14968382
• LogD (pH = 7.4): 2.667593
• Log P: 4.070023
• Molar Refractivity: 134.0331 cm^3
• Polarizability: 51.58539 Å^3
• Polar Surface Area: 48.91 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -5.04
• Polar Surface Area: 48.91 Å^2