1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 720994
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C1(C(=O)O)(CCN(C(=O)Cc2cn(cc2)C)CC1)Oc1ccccc1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-20-10-7-15(14-20)13-17(22)21-11-8-19(9-12-21,18(23)24)25-16-5-3-2-4-6-16/h2-7,10,14H,8-9,11-13H2,1H3,(H,23,24)
• InChIKey: ONPIFSSLNXLFPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(1-methylpyrrol-3-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14995538
• LogD (pH = 7.4): -1.3770083
• Log P: 1.9133055
• 摩尔折射率: 92.7453 cm^3
• 极化性: 35.80817 Å^3
• 极化表面积: 71.77 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: 2.09
• LOG S: -3.48
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 5