4-[(Z)-1-(2H11)cyclohexyl-2-(pyridin-2-yl)ethenyl]cyclohexan-1-ol

• ChemBase ID: 165187
• Molecular Formular: C19H27NO
• Molecular Mass: 285.42378
• Monoisotopic Mass: 285.20926449
• SMILES: C1C(CCC(C1)/C(=C/c1ccccn1)/C1CCCCC1)O
• Canonical SMILES: OC1CCC(CC1)/C(=C/c1ccccn1)/C1CCCCC1
• InChI: InChI=1S/C19H27NO/c21-18-11-9-16(10-12-18)19(15-6-2-1-3-7-15)14-17-8-4-5-13-20-17/h4-5,8,13-16,18,21H,1-3,6-7,9-12H2/b19-14+
• InChIKey: YIGXAELTRGXHLY-XMHGGMMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(Z)-1-(^2H₁₁)cyclohexyl-2-(pyridin-2-yl)ethenyl]cyclohexan-1-ol
• IUPAC Traditional name: 4-[(Z)-1-(^2H₁₁)cyclohexyl-2-(pyridin-2-yl)ethenyl]cyclohexan-1-ol
• Synonyms: (E/Z)-2-[2-(Cyclohexyl-d11)-2-(4-hydroxycyclohexyl)]vinylpyridine (Mixture of Diastereomers)

Database IDs

• CAS Number: 1185245-16-2
• PubChem SID: 162259320
• PubChem CID: 46781097

CALCULATED PROPERTIES

• Acid pKa: 18.156647
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.110136
• LogD (pH = 7.4): 4.171504
• Log P: 4.17235
• Molar Refractivity: 87.0661 cm^3
• Polarizability: 34.235523 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid