(3R,4R)-4-cyclopropyl-1-[(3-ethenylphenyl)methyl]-3-methylpiperidin-4-ol

• ChemBase ID: 853852
• Molecular Formular: C18H25NO
• Molecular Mass: 271.3972
• Monoisotopic Mass: 271.19361443
• SMILES: [C@@]1(C2CC2)([C@@H](CN(CC1)Cc1cc(C=C)ccc1)C)O
• Canonical SMILES: C=Cc1cccc(c1)CN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C18H25NO/c1-3-15-5-4-6-16(11-15)13-19-10-9-18(20,14(2)12-19)17-7-8-17/h3-6,11,14,17,20H,1,7-10,12-13H2,2H3/t14-,18+/m1/s1
• InChIKey: MJWCOMJHRMEMOO-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclopropyl-1-[(3-ethenylphenyl)methyl]-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-cyclopropyl-1-[(3-ethenylphenyl)methyl]-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-4-cyclopropyl-3-methyl-1-(3-vinylbenzyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.281105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12736173
• LogD (pH = 7.4): 1.3745914
• Log P: 3.1530738
• Molar Refractivity: 84.2593 cm^3
• Polarizability: 32.986416 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.79
• LOG S: -2.55
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4