1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 819351
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C13H17N3O3/c17-12(18)13(19)4-6-16(7-5-13)11-9-2-1-3-10(9)14-8-15-11/h8,19H,1-7H2,(H,17,18)
• InChIKey: HYYDIDQKBOPPSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4138334
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4629588
• LogD (pH = 7.4): -2.653481
• Log P: -1.2240655
• 摩尔折射率: 69.7705 cm^3
• 极化性: 25.84966 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -0.59
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2