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

• ChemBase ID: 646055
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)C/C(=C/c1ccccc1)/C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C23H31N3O/c1-19(16-20-8-4-3-5-9-20)17-26-15-12-22(23(27)18-26)25(2)14-11-21-10-6-7-13-24-21/h3-10,13,16,22-23,27H,11-12,14-15,17-18H2,1-2H3/b19-16+/t22-,23-/m1/s1
• InChIKey: XFSDUEKBLYLCHD-ILZRLUQISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4528481
• LogD (pH = 7.4): 1.0006778
• Log P: 2.9297163
• Molar Refractivity: 112.3824 cm^3
• Polarizability: 43.87212 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: 3.15
• LOG S: -2.76
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 7