(3R,4R)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-cyclopropyl-3-methylpiperidin-4-ol

• ChemBase ID: 603257
• Molecular Formular: C20H24ClN3O
• Molecular Mass: 357.87706
• Monoisotopic Mass: 357.16079008
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2cnc(nc2)c2ccc(cc2)Cl)CC1)C)O
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)CN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C20H24ClN3O/c1-14-12-24(9-8-20(14,25)17-4-5-17)13-15-10-22-19(23-11-15)16-2-6-18(21)7-3-16/h2-3,6-7,10-11,14,17,25H,4-5,8-9,12-13H2,1H3/t14-,20+/m1/s1
• InChIKey: LXGDLTLFOUPLJZ-VLIAUNLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-cyclopropyl-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-cyclopropyl-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-cyclopropyl-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.281099
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43834183
• LogD (pH = 7.4): 2.2254047
• Log P: 3.2757206
• Molar Refractivity: 111.4532 cm^3
• Polarizability: 39.78021 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -3.51
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4