N-[(3-methyloxetan-3-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 504255
• Molecular Formular: C19H35N3O2
• Molecular Mass: 337.5001
• Monoisotopic Mass: 337.27292738
• SMILES: N1(CC(C(=O)NCC2(COC2)C)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCC1(C)COC1
• InChI: InChI=1S/C19H35N3O2/c1-15(2)21-9-6-17(7-10-21)22-8-4-5-16(11-22)18(23)20-12-19(3)13-24-14-19/h15-17H,4-14H2,1-3H3,(H,20,23)
• InChIKey: GGGIPPLGBGKSNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyloxetan-3-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-isopropylpiperidin-4-yl)-N-[(3-methyloxetan-3-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1'-isopropyl-N-[(3-methyl-3-oxetanyl)methyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.793849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.705966
• LogD (pH = 7.4): -2.26223
• Log P: 0.8585754
• Molar Refractivity: 97.735 cm^3
• Polarizability: 38.490273 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -0.64
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4