(3R,4R)-1-(furan-2-ylmethyl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase ID: 716981
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1occc1
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1ccco1)CCc1ccccn1
• InChI: InChI=1S/C18H25N3O2/c1-20(10-7-15-5-2-3-9-19-15)17-8-11-21(14-18(17)22)13-16-6-4-12-23-16/h2-6,9,12,17-18,22H,7-8,10-11,13-14H2,1H3/t17-,18-/m1/s1
• InChIKey: GETJKERUQINXFA-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(furan-2-ylmethyl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(furan-2-ylmethyl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(2-furylmethyl)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9073274
• LogD (pH = 7.4): -0.7018781
• Log P: 1.136686
• Molar Refractivity: 90.1727 cm^3
• Polarizability: 35.32521 Å^3
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.43
• LOG S: -0.96
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 6