3-(2H-1,3-benzodioxol-5-yl)-1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 384132
• Molecular Formular: C24H29NO5
• Molecular Mass: 411.49076
• Monoisotopic Mass: 411.20457303
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCc1ccc2c(c1)OCO2)CCOc1ccccc1
• InChI: InChI=1S/C24H29NO5/c26-17-24(12-14-28-20-5-2-1-3-6-20)11-4-13-25(16-24)23(27)10-8-19-7-9-21-22(15-19)30-18-29-21/h1-3,5-7,9,15,26H,4,8,10-14,16-18H2
• InChIKey: VNFYOKGCRUNJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]propan-1-one
• Synonyms: [1-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-(2-phenoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9738157
• LogD (pH = 7.4): 2.9738162
• Log P: 2.9738162
• Molar Refractivity: 112.9251 cm^3
• Polarizability: 44.423313 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -3.96
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 8