1-[(3E)-hex-3-enoyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 454463
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(C(=O)C/C=C/CC)CC1
• Canonical SMILES: CC/C=C/CC(=O)N1CCC(CC1)(Oc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C19H25NO5/c1-3-4-5-10-17(21)20-13-11-19(12-14-20,18(22)23)25-16-9-7-6-8-15(16)24-2/h4-9H,3,10-14H2,1-2H3,(H,22,23)/b5-4+
• InChIKey: YEOUCDIUJPNISJ-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3E)-hex-3-enoyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(3E)-hex-3-enoyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(3E)-3-hexenoyl]-4-(2-methoxyphenoxy)-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5848072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38003263
• LogD (pH = 7.4): -1.0582306
• Log P: 2.2900543
• 摩尔折射率: 94.3776 cm^3
• 极化性: 36.39743 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.37
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7