(3R,4R)-1-[2-(4-chlorophenoxy)ethyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase ID: 863304
• Molecular Formular: C19H28ClNO3
• Molecular Mass: 353.88352
• Monoisotopic Mass: 353.17577144
• SMILES: [C@]1([C@@H](CN(CC1)CCOc1ccc(Cl)cc1)C)(C1CCOCC1)O
• Canonical SMILES: Clc1ccc(cc1)OCCN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H28ClNO3/c1-15-14-21(10-13-24-18-4-2-17(20)3-5-18)9-8-19(15,22)16-6-11-23-12-7-16/h2-5,15-16,22H,6-14H2,1H3/t15-,19+/m1/s1
• InChIKey: SOUILVCWEPBHRB-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[2-(4-chlorophenoxy)ethyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-[2-(4-chlorophenoxy)ethyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• Synonyms: (3R*,4R*)-1-[2-(4-chlorophenoxy)ethyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.273086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4438103
• LogD (pH = 7.4): 1.2616796
• Log P: 2.5812025
• Molar Refractivity: 96.6689 cm^3
• Polarizability: 38.188046 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -3.27
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5