ethyl 1-[(2E)-4-methylpent-2-enoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 557655
• 分子式: C20H33NO4
• 平均质量: 351.48032
• 单一同位素质量: 351.24095854
• SMILES: N1(C(=O)/C=C/C(C)C)CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)/C=C/C(C)C)CC1CCCCO1
• InChI: InChI=1S/C20H33NO4/c1-4-24-19(23)20(15-17-7-5-6-14-25-17)10-12-21(13-11-20)18(22)9-8-16(2)3/h8-9,16-17H,4-7,10-15H2,1-3H3/b9-8+
• InChIKey: HBCHKOCMPUQFBQ-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2E)-4-methylpent-2-enoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2E)-4-methylpent-2-enoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2E)-4-methyl-2-pentenoyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.984555
• LogD (pH = 7.4): 2.9845562
• Log P: 2.9845562
• 摩尔折射率: 99.2238 cm^3
• 极化性: 38.538754 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.85
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4