{3-ethyl-1-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase ID: 526270
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: N1(C(=O)c2cc(c(cc2)OC)CC=C)CC(CO)(CCC1)CC
• Canonical SMILES: C=CCc1cc(ccc1OC)C(=O)N1CCCC(C1)(CC)CO
• InChI: InChI=1S/C19H27NO3/c1-4-7-15-12-16(8-9-17(15)23-3)18(22)20-11-6-10-19(5-2,13-20)14-21/h4,8-9,12,21H,1,5-7,10-11,13-14H2,2-3H3
• InChIKey: YDVIKRSTLAOLAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-ethyl-1-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-ethyl-1-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]piperidin-3-yl}methanol
• Synonyms: [1-(3-allyl-4-methoxybenzoyl)-3-ethyl-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9692748
• LogD (pH = 7.4): 2.969275
• Log P: 2.969275
• Molar Refractivity: 93.0677 cm^3
• Polarizability: 35.578156 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -3.94
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6