{1-[(4-methoxypyridin-2-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase ID: 774773
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(CC(CC=C)(CO)CCC1)Cc1nccc(c1)OC
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1nccc(c1)OC
• InChI: InChI=1S/C16H24N2O2/c1-3-6-16(13-19)7-4-9-18(12-16)11-14-10-15(20-2)5-8-17-14/h3,5,8,10,19H,1,4,6-7,9,11-13H2,2H3
• InChIKey: IQHQKHWKOKJKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34769335
• LogD (pH = 7.4): 1.2253453
• Log P: 1.5184888
• Molar Refractivity: 80.4173 cm^3
• Polarizability: 31.534231 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -1.53
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6