3-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 542897
• Molecular Formular: C16H30N2O2
• Molecular Mass: 282.4216
• Monoisotopic Mass: 282.23072821
• SMILES: C(=O)(N1CCCC1)CCN1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C16H30N2O2/c1-2-7-16(14-19)8-5-9-17(13-16)12-6-15(20)18-10-3-4-11-18/h19H,2-14H2,1H3
• InChIKey: XGZAIUINPKDVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: {1-[3-oxo-3-(1-pyrrolidinyl)propyl]-3-propyl-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1767752
• LogD (pH = 7.4): -0.75704086
• Log P: 1.1530784
• Molar Refractivity: 81.9171 cm^3
• Polarizability: 32.094196 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: 1.97
• LOG S: -2.94
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6