[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-(2-phenoxyethyl)piperidin-3-yl]methanol

• ChemBase ID: 391853
• Molecular Formular: C20H27NO5
• Molecular Mass: 361.43208
• Monoisotopic Mass: 361.18892297
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1=C(C)OCCO1)CCOc1ccccc1
• InChI: InChI=1S/C20H27NO5/c1-16-18(26-13-12-24-16)19(23)21-10-5-8-20(14-21,15-22)9-11-25-17-6-3-2-4-7-17/h2-4,6-7,22H,5,8-15H2,1H3
• InChIKey: CAVMFBDJVWZGQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-(2-phenoxyethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-(2-phenoxyethyl)piperidin-3-yl]methanol
• Synonyms: [1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-(2-phenoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066448
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.84536505
• LogD (pH = 7.4): 0.8453662
• Log P: 0.8453662
• Molar Refractivity: 99.7806 cm^3
• Polarizability: 38.31996 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.94
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6