[3-(2-methoxyethyl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-3-yl]methanol

• ChemBase ID: 391196
• Molecular Formular: C19H29NO2
• Molecular Mass: 303.43906
• Monoisotopic Mass: 303.21982917
• SMILES: N1(CC(CO)(CCC1)CCOC)C/C(=C/c1ccccc1)/C
• Canonical SMILES: COCCC1(CO)CCCN(C1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C19H29NO2/c1-17(13-18-7-4-3-5-8-18)14-20-11-6-9-19(15-20,16-21)10-12-22-2/h3-5,7-8,13,21H,6,9-12,14-16H2,1-2H3/b17-13+
• InChIKey: BMCBCGHVKQFFLH-GHRIWEEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methoxyethyl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(2-methoxyethyl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-3-yl]methanol
• Synonyms: {3-(2-methoxyethyl)-1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.067296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.345191
• LogD (pH = 7.4): 1.3358808
• Log P: 2.7315047
• Molar Refractivity: 93.2686 cm^3
• Polarizability: 36.23435 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -2.84
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7