4-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 400936
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(C(=O)O)cncn1)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)c1ncncc1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C18H21N3O3/c22-16(10-13-4-2-1-3-5-13)14-6-8-21(9-7-14)17-15(18(23)24)11-19-12-20-17/h1-5,11-12,14,16,22H,6-10H2,(H,23,24)
• InChIKey: ISFPULOWWZSCQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
• 别名: 4-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4684834
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.85456026
• LogD (pH = 7.4): -0.660849
• Log P: 1.1652997
• 摩尔折射率: 92.3007 cm^3
• 极化性: 34.319927 Å^3
• 极化表面积: 86.55 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: 2
• Log P: 1.85
• LOG S: -4.53
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5