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

• ChemBase ID: 533064
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1ccncc1
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1ccncc1)CCc1ccccn1
• InChI: InChI=1S/C19H26N4O/c1-22(12-7-17-4-2-3-9-21-17)18-8-13-23(15-19(18)24)14-16-5-10-20-11-6-16/h2-6,9-11,18-19,24H,7-8,12-15H2,1H3/t18-,19-/m1/s1
• InChIKey: FRNVPLXLQBNKEM-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224001
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2449872
• LogD (pH = 7.4): -0.99054813
• Log P: 0.8587669
• Molar Refractivity: 95.6249 cm^3
• Polarizability: 37.571285 Å^3
• Polar Surface Area: 52.49 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: 0.76
• LOG S: -1.15
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6