4-[4-(3-hydroxyphenyl)piperidin-1-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 336542
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(c(C(=O)O)cncn1)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)c1ncncc1C(=O)O
• InChI: InChI=1S/C16H17N3O3/c20-13-3-1-2-12(8-13)11-4-6-19(7-5-11)15-14(16(21)22)9-17-10-18-15/h1-3,8-11,20H,4-7H2,(H,21,22)
• InChIKey: REHZYALYJMJZAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-hydroxyphenyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[4-(3-hydroxyphenyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
• 别名: 4-[4-(3-hydroxyphenyl)piperidin-1-yl]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4684007
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9705899
• LogD (pH = 7.4): -0.54578036
• Log P: 1.2814265
• 摩尔折射率: 83.4871 cm^3
• 极化性: 30.63428 Å^3
• 极化表面积: 86.55 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: 2
• Log P: 2.0
• LOG S: -3.81
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3