3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propanamide

• ChemBase ID: 498627
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: C1(CN(CCC(=O)N)CCC1)(CC1CC1)CO
• Canonical SMILES: OCC1(CCCN(C1)CCC(=O)N)CC1CC1
• InChI: InChI=1S/C13H24N2O2/c14-12(17)4-7-15-6-1-5-13(9-15,10-16)8-11-2-3-11/h11,16H,1-10H2,(H2,14,17)
• InChIKey: CPLHEOZENOUALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propanamide
• IUPAC Traditional name: 3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propanamide
• Synonyms: 3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059899
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2393932
• LogD (pH = 7.4): -1.89201
• Log P: 0.12322207
• Molar Refractivity: 67.3291 cm^3
• Polarizability: 26.57363 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.07
• LOG S: -2.2
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 6