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

• ChemBase编号: 424241
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(C(n1cccc1)(C)C)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)C(n1cccc1)(C)C)Oc1ccccc1
• InChI: InChI=1S/C20H24N2O4/c1-19(2,22-12-6-7-13-22)17(23)21-14-10-20(11-15-21,18(24)25)26-16-8-4-3-5-9-16/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,24,25)
• InChIKey: SIXZMSVPTODDTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.856091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1070276
• LogD (pH = 7.4): -0.48065183
• Log P: 2.7550707
• 摩尔折射率: 96.7295 cm^3
• 极化性: 37.7254 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: 2.99
• LOG S: -4.35
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 5