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

• ChemBase ID: 764699
• Molecular Formular: C21H35N3O
• Molecular Mass: 345.5221
• Monoisotopic Mass: 345.27801276
• SMILES: [C@@H]1([C@@H](CCN(C1)CCCC1CCCC1)N(CCc1ncccc1)C)O
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)CCCC1CCCC1)CCc1ccccn1
• InChI: InChI=1S/C21H35N3O/c1-23(15-11-19-10-4-5-13-22-19)20-12-16-24(17-21(20)25)14-6-9-18-7-2-3-8-18/h4-5,10,13,18,20-21,25H,2-3,6-9,11-12,14-17H2,1H3/t20-,21-/m1/s1
• InChIKey: BUVBTJPMHFFYCF-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0570817
• LogD (pH = 7.4): 0.5255963
• Log P: 2.8328645
• Molar Refractivity: 103.5922 cm^3
• Polarizability: 41.05166 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.53
• LOG S: -2.75
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 8