2-[cyclopentyl(methyl)amino]-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 719797
• Molecular Formular: C17H30N2O2
• Molecular Mass: 294.4323
• Monoisotopic Mass: 294.23072821
• SMILES: N1(C(=O)CN(C2CCCC2)C)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CN(C1CCCC1)C
• InChI: InChI=1S/C17H30N2O2/c1-3-9-17(14-20)10-6-11-19(13-17)16(21)12-18(2)15-7-4-5-8-15/h3,15,20H,1,4-14H2,2H3
• InChIKey: JERKLECKEGPZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[cyclopentyl(methyl)amino]-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[cyclopentyl(methyl)amino]-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]ethanone
• Synonyms: [3-allyl-1-(N-cyclopentyl-N-methylglycyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06069
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2886238
• LogD (pH = 7.4): 0.46761698
• Log P: 1.5609821
• Molar Refractivity: 86.134 cm^3
• Polarizability: 33.69475 Å^3
• Polar Surface Area: 43.78 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: 2.23
• LOG S: -3.25
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6