1-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-(3-hydroxyadamantan-1-yl)ethan-1-one

• ChemBase ID: 525437
• Molecular Formular: C23H35NO2
• Molecular Mass: 357.5295
• Monoisotopic Mass: 357.26677937
• SMILES: N1(C(=O)CC23CC4(CC(C3)CC(C2)C4)O)C(CC=C)(CC=C)CCCC1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1C(=O)CC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C23H35NO2/c1-3-7-22(8-4-2)9-5-6-10-24(22)20(25)16-21-12-18-11-19(13-21)15-23(26,14-18)17-21/h3-4,18-19,26H,1-2,5-17H2
• InChIKey: WETSBWGZDOCCPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-(3-hydroxyadamantan-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-(3-hydroxyadamantan-1-yl)ethanone
• Synonyms: 3-[2-(2,2-diallylpiperidin-1-yl)-2-oxoethyl]adamantan-1-ol

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.511318
• LogD (pH = 7.4): 3.5113366
• Log P: 3.5113368
• Molar Refractivity: 105.7724 cm^3
• Polarizability: 41.525135 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.36
• LOG S: -4.67
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6