2-(3-hydroxypiperidin-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethan-1-one

• ChemBase ID: 866200
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(=O)CN2CC(O)CCC2)CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C19H28N2O3/c1-15-5-2-3-7-18(15)24-17-8-11-21(12-9-17)19(23)14-20-10-4-6-16(22)13-20/h2-3,5,7,16-17,22H,4,6,8-14H2,1H3
• InChIKey: AWJPTZXKMSGTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypiperidin-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-hydroxypiperidin-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone
• Synonyms: 1-{2-[4-(2-methylphenoxy)-1-piperidinyl]-2-oxoethyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75723565
• LogD (pH = 7.4): 0.8865292
• Log P: 1.2496574
• Molar Refractivity: 94.2172 cm^3
• Polarizability: 36.766487 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -3.63
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4