(3R,4R)-4-cyclopropyl-3-methyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-ol

• ChemBase ID: 834337
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: [C@@]1(C2CC2)([C@@H](CN(CC1)Cc1ccc(OCc2ncccc2)cc1)C)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C22H28N2O2/c1-17-14-24(13-11-22(17,25)19-7-8-19)15-18-5-9-21(10-6-18)26-16-20-4-2-3-12-23-20/h2-6,9-10,12,17,19,25H,7-8,11,13-16H2,1H3/t17-,22+/m1/s1
• InChIKey: LYNNYZPBCRUCIT-VGSWGCGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclopropyl-3-methyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-cyclopropyl-3-methyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-ol
• Synonyms: (3R*,4R*)-4-cyclopropyl-3-methyl-1-[4-(pyridin-2-ylmethoxy)benzyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.281101
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26795658
• LogD (pH = 7.4): 1.4036701
• Log P: 2.846973
• Molar Refractivity: 102.9697 cm^3
• Polarizability: 40.648594 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -1.5
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6