1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 515721
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1(C(=O)CCc2cnccc2)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCc1cccnc1)CC=C(C)C
• InChI: InChI=1S/C19H28N2O2/c1-16(2)8-10-19(15-22)9-4-12-21(14-19)18(23)7-6-17-5-3-11-20-13-17/h3,5,8,11,13,22H,4,6-7,9-10,12,14-15H2,1-2H3
• InChIKey: LHPTWUWKYWVNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: {3-(3-methyl-2-buten-1-yl)-1-[3-(3-pyridinyl)propanoyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9141022
• LogD (pH = 7.4): 2.0046918
• Log P: 2.006014
• Molar Refractivity: 93.4133 cm^3
• Polarizability: 36.067913 Å^3
• Polar Surface Area: 53.43 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: 2.55
• LOG S: -2.38
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6