1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 635978
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: C1(C(=O)O)(Oc2cc(ccc2)C)CCN(C(=O)CC2C=CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)CC1CCC=C1)C(=O)O
• InChI: InChI=1S/C20H25NO4/c1-15-5-4-8-17(13-15)25-20(19(23)24)9-11-21(12-10-20)18(22)14-16-6-2-3-7-16/h2,4-6,8,13,16H,3,7,9-12,14H2,1H3,(H,23,24)
• InChIKey: GISDPLSDHJQCAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(cyclopent-2-en-1-ylacetyl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.827681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1089474
• LogD (pH = 7.4): -0.4650245
• Log P: 2.7844403
• 摩尔折射率: 95.702 cm^3
• 极化性: 36.739132 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.68
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5