N-(adamantan-2-yl)-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 318404
• Molecular Formular: C26H35N3O3
• Molecular Mass: 437.5744
• Monoisotopic Mass: 437.267842
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H35N3O3/c1-32-23-7-3-2-5-19(23)6-4-9-29-10-8-27-26(31)22(29)16-24(30)28-25-20-12-17-11-18(14-20)15-21(25)13-17/h2-7,17-18,20-22,25H,8-16H2,1H3,(H,27,31)(H,28,30)/b6-4+
• InChIKey: XMBPXMDEQWCWOY-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-2-yl)-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(adamantan-2-yl)-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-2-adamantyl-2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.014253
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1879854
• LogD (pH = 7.4): 2.6006863
• Log P: 2.6095672
• Molar Refractivity: 124.9154 cm^3
• Polarizability: 48.697315 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.19
• LOG S: -3.62
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6