2-(4-chloro-2-{[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 859677
• Molecular Formular: C18H24ClNO4
• Molecular Mass: 353.84046
• Monoisotopic Mass: 353.13938593
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2c(OCC(=O)O)ccc(c2)Cl)CC1)C)O
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CC[C@@]([C@@H](C1)C)(O)C1CC1)Cl
• InChI: InChI=1S/C18H24ClNO4/c1-12-9-20(7-6-18(12,23)14-2-3-14)10-13-8-15(19)4-5-16(13)24-11-17(21)22/h4-5,8,12,14,23H,2-3,6-7,9-11H2,1H3,(H,21,22)/t12-,18+/m1/s1
• InChIKey: PRQUPGAIJZNXTO-XIKOKIGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-{[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 4-chloro-2-{[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}phenoxyacetic acid
• Synonyms: (4-chloro-2-{[(3R*,4R*)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2889037
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.38726765
• LogD (pH = 7.4): -0.495815
• Log P: -0.38940856
• Molar Refractivity: 91.9256 cm^3
• Polarizability: 36.199894 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.12
• LOG S: -5.66
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6