(3R,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase ID: 399768
• Molecular Formular: C18H25ClN2O2
• Molecular Mass: 336.8563
• Monoisotopic Mass: 336.16045573
• SMILES: [C@@H]1([C@@H](CN(C/C(=C/c2ccccc2)/Cl)CC1)O)N1CCOCC1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C18H25ClN2O2/c19-16(12-15-4-2-1-3-5-15)13-20-7-6-17(18(22)14-20)21-8-10-23-11-9-21/h1-5,12,17-18,22H,6-11,13-14H2/b16-12-/t17-,18-/m1/s1
• InChIKey: WSFKMSSLJIWYAM-JLIAAPGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-(morpholin-4-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-(4-morpholinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.223056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5022928
• LogD (pH = 7.4): 1.351702
• Log P: 1.8793323
• Molar Refractivity: 95.2582 cm^3
• Polarizability: 36.99047 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -1.46