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

• ChemBase ID: 551678
• Molecular Formular: C20H34N2O3
• Molecular Mass: 350.49556
• Monoisotopic Mass: 350.25694296
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CCO)C1)CC1CCCCC1
• Canonical SMILES: OCCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C20H34N2O3/c23-13-10-16-8-11-21(12-9-16)20(25)18-6-7-19(24)22(15-18)14-17-4-2-1-3-5-17/h16-18,23H,1-15H2
• InChIKey: LWZZNRBZLAVNOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.086569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3672546
• LogD (pH = 7.4): 1.3672554
• Log P: 1.3672554
• Molar Refractivity: 98.4224 cm^3
• Polarizability: 38.424145 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -2.74
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5