4-(3-methylphenoxy)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 364930
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc(ccc2)C)CC1)N1CCOCC1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-14-3-2-4-15(13-14)25-18(16(21)22)5-7-19(8-6-18)17(23)20-9-11-24-12-10-20/h2-4,13H,5-12H2,1H3,(H,21,22)
• InChIKey: IEEKDWCVVLCGTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-methylphenoxy)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-methylphenoxy)-1-(morpholin-4-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8142722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5042867
• LogD (pH = 7.4): -2.0716407
• Log P: 1.184133
• 摩尔折射率: 90.9537 cm^3
• 极化性: 35.186474 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.24
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 3