1-(2H-1,3-benzodioxol-5-yl)-4-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}piperidine

• ChemBase ID: 770584
• Molecular Formular: C27H34N2O4
• Molecular Mass: 450.56986
• Monoisotopic Mass: 450.25185758
• SMILES: N1(CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)C1CCN(c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C1CCN(CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C27H34N2O4/c1-19(2)33-24-7-3-5-20(15-24)27(30)21-6-4-12-29(17-21)22-10-13-28(14-11-22)23-8-9-25-26(16-23)32-18-31-25/h3,5,7-9,15-16,19,21-22H,4,6,10-14,17-18H2,1-2H3
• InChIKey: YYQKQILYJQWSHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-4-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-4-[3-(3-isopropoxybenzoyl)piperidin-1-yl]piperidine
• Synonyms: [1'-(1,3-benzodioxol-5-yl)-1,4'-bipiperidin-3-yl](3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.347809
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2949564
• LogD (pH = 7.4): 2.999149
• Log P: 4.330298
• Molar Refractivity: 129.3802 cm^3
• Polarizability: 50.103268 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.0
• LOG S: -4.58
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5