2-(adamantan-1-yl)-1-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 432214
• Molecular Formular: C22H36N2O2
• Molecular Mass: 360.53344
• Monoisotopic Mass: 360.2776784
• SMILES: N1(C(=O)CC23CC4CC(C3)CC(C2)C4)CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)CN1CCCC1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H36N2O2/c25-20(15-21-12-17-9-18(13-21)11-19(10-17)14-21)24-7-3-22(26,4-8-24)16-23-5-1-2-6-23/h17-19,26H,1-16H2
• InChIKey: HHJLFLRXBLBJFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-1-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(adamantan-1-yl)-1-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• Synonyms: 1-(1-adamantylacetyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.328586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8122019
• LogD (pH = 7.4): -0.7104385
• Log P: 1.6190904
• Molar Refractivity: 103.7271 cm^3
• Polarizability: 40.958195 Å^3
• Polar Surface Area: 43.78 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: 2.17
• LOG S: -3.69
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4