3-[(dimethylamino)methyl]-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-3-ol

• ChemBase ID: 545532
• Molecular Formular: C19H31N3O3
• Molecular Mass: 349.46774
• Monoisotopic Mass: 349.23654187
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)C1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C19H31N3O3/c1-20(2)14-19(24)8-4-9-22(15-19)18(23)16-6-10-21(11-7-16)13-17-5-3-12-25-17/h3,5,12,16,24H,4,6-11,13-15H2,1-2H3
• InChIKey: SZNDGKVKIZKAFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-3-piperidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 0.44
• LOG S: -2.12

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.023272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.4599447
• LogD (pH = 7.4): -2.0891871
• Log P: 0.40628514
• Molar Refractivity: 98.4013 cm^3
• Polarizability: 38.242447 Å^3
• Polar Surface Area: 60.16 Å^2