N-[(1-hydroxycyclohexyl)methyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide

• ChemBase编号: 727773
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C1(C(=O)NCCN1C/C=C/c1ccccc1)CC(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCC1(O)CCCCC1
• InChI: InChI=1S/C22H31N3O3/c26-20(24-17-22(28)11-5-2-6-12-22)16-19-21(27)23-13-15-25(19)14-7-10-18-8-3-1-4-9-18/h1,3-4,7-10,19,28H,2,5-6,11-17H2,(H,23,27)(H,24,26)/b10-7+
• InChIKey: UUAYUVNHTLGDHJ-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.6033164
• Log P: 1.6243731
• 摩尔折射率: 110.1981 cm^3
• 极化性: 42.73067 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.0048685
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.93057245

Provided by Chembridge

• Log P: 3.23
• LOG S: -2.61
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 3