1-[2-(cyclopent-2-en-1-yl)acetyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 570128
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C1(C(=O)O)(CCN(C(=O)CC2C=CCC2)CC1)Oc1cnc(cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccc(nc1)C)C(=O)O)CC1C=CCC1
• InChI: InChI=1S/C19H24N2O4/c1-14-6-7-16(13-20-14)25-19(18(23)24)8-10-21(11-9-19)17(22)12-15-4-2-3-5-15/h2,4,6-7,13,15H,3,5,8-12H2,1H3,(H,23,24)
• InChIKey: IUQRJFWUXWBPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-(cyclopent-2-en-1-ylacetyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4942427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63876605
• LogD (pH = 7.4): -2.036384
• Log P: -0.26932248
• 摩尔折射率: 93.0954 cm^3
• 极化性: 35.862244 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.79
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5