1-(cyclohexylmethyl)-5-[4-(hydroxymethyl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase ID: 404358
• Molecular Formular: C19H32N2O3
• Molecular Mass: 336.46898
• Monoisotopic Mass: 336.24129289
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CO)C1)CC1CCCCC1
• Canonical SMILES: OCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C19H32N2O3/c22-14-16-8-10-20(11-9-16)19(24)17-6-7-18(23)21(13-17)12-15-4-2-1-3-5-15/h15-17,22H,1-14H2
• InChIKey: KXYIVDCLBHBBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-5-[4-(hydroxymethyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-5-[4-(hydroxymethyl)piperidine-1-carbonyl]piperidin-2-one
• Synonyms: 1-(cyclohexylmethyl)-5-{[4-(hydroxymethyl)-1-piperidinyl]carbonyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0006398
• LogD (pH = 7.4): 1.0006405
• Log P: 1.0006405
• Molar Refractivity: 93.7444 cm^3
• Polarizability: 36.586273 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.42
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4