(3R,4S)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 793401
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: [C@@]1([C@@H](CN(CC1)C/C=C/c1ccc(cc1)OC)C)(O)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C17H25NO2/c1-14-13-18(12-10-17(14,2)19)11-4-5-15-6-8-16(20-3)9-7-15/h4-9,14,19H,10-13H2,1-3H3/b5-4+/t14-,17+/m1/s1
• InChIKey: YNBZCLZSPMTPRF-ROHVMALMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3,4-dimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5333664
• LogD (pH = 7.4): 1.1899415
• Log P: 2.4448469
• Molar Refractivity: 84.1614 cm^3
• Polarizability: 32.52577 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -2.43
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4