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

• ChemBase ID: 605033
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C23H33N3O3/c1-25(12-9-20-6-4-5-11-24-20)21-10-13-26(16-22(21)27)15-18-7-8-23(29-3)19(14-18)17-28-2/h4-8,11,14,21-22,27H,9-10,12-13,15-17H2,1-3H3/t21-,22-/m1/s1
• InChIKey: LEJMZTTWWDKFSC-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2692378
• LogD (pH = 7.4): -0.047638543
• Log P: 1.7945448
• Molar Refractivity: 115.8121 cm^3
• Polarizability: 45.3506 Å^3
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.95
• LOG S: -2.2
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 7