(3R,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase ID: 345977
• Molecular Formular: C22H28ClN3O
• Molecular Mass: 385.93022
• Monoisotopic Mass: 385.19209021
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)C/C(=C/c1ccccc1)/Cl
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H28ClN3O/c1-25(13-10-20-9-5-6-12-24-20)21-11-14-26(17-22(21)27)16-19(23)15-18-7-3-2-4-8-18/h2-9,12,15,21-22,27H,10-11,13-14,16-17H2,1H3/b19-15-/t21-,22-/m1/s1
• InChIKey: JIICHXFQKOAHCC-ZAKLKUDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5207509
• LogD (pH = 7.4): 1.1435525
• Log P: 2.923118
• Molar Refractivity: 112.8166 cm^3
• Polarizability: 43.81333 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -3.09
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 7