1-(4-cyclopentylpyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 484208
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C15H21N3O3/c19-13(20)15(21)6-9-18(10-7-15)14-16-8-5-12(17-14)11-3-1-2-4-11/h5,8,11,21H,1-4,6-7,9-10H2,(H,19,20)
• InChIKey: VVFYCYBZNWUKLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentylpyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-cyclopentylpyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-(4-cyclopentylpyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0993495
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.60770756
• LogD (pH = 7.4): -1.781153
• Log P: 0.5968642
• 摩尔折射率: 78.1383 cm^3
• 极化性: 29.58406 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: 1.81
• LOG S: -2.48
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3