2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-ylmethyl)acetamide

• ChemBase编号: 537653
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: C(C1C(=O)NCCN1C/C=C/c1c(OC)cccc1)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N(CC1CCOCC1)C
• InChI: InChI=1S/C23H33N3O4/c1-25(17-18-9-14-30-15-10-18)22(27)16-20-23(28)24-11-13-26(20)12-5-7-19-6-3-4-8-21(19)29-2/h3-8,18,20H,9-17H2,1-2H3,(H,24,28)/b7-5+
• InChIKey: XIDBDVJRONCKGE-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-ylmethyl)acetamide
• 别名: 2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.056849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5842842
• LogD (pH = 7.4): 1.0677487
• Log P: 1.0792274
• 摩尔折射率: 117.6554 cm^3
• 极化性: 45.327053 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -1.93
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7