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

• ChemBase ID: 690261
• Molecular Formular: C21H30N2O5
• Molecular Mass: 390.4733
• Monoisotopic Mass: 390.21547207
• SMILES: C(=O)(N1CCC(N2CC(CO)CCC2)CC1)C(Oc1cc2c(OCO2)cc1)C
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)C(=O)C(Oc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H30N2O5/c1-15(28-18-4-5-19-20(11-18)27-14-26-19)21(25)22-9-6-17(7-10-22)23-8-2-3-16(12-23)13-24/h4-5,11,15-17,24H,2-3,6-10,12-14H2,1H3
• InChIKey: BGFYTQSSEMGNDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• Synonyms: {1'-[2-(1,3-benzodioxol-5-yloxy)propanoyl]-1,4'-bipiperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.425497
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4042795
• LogD (pH = 7.4): -1.0959771
• Log P: 0.9729883
• Molar Refractivity: 104.3768 cm^3
• Polarizability: 41.174644 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.61
• LOG S: -1.78
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 5