1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 500475
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(N2CC(C(=O)O)(CC=C)CCC2)c2c(ncn1)CCC2
• Canonical SMILES: C=CCC1(CCCN(C1)c1ncnc2c1CCC2)C(=O)O
• InChI: InChI=1S/C16H21N3O2/c1-2-7-16(15(20)21)8-4-9-19(10-16)14-12-5-3-6-13(12)17-11-18-14/h2,11H,1,3-10H2,(H,20,21)
• InChIKey: GBJCOCRAAOEWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.065011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3319043
• LogD (pH = 7.4): -0.058959812
• Log P: 1.4748467
• 摩尔折射率: 81.8968 cm^3
• 极化性: 30.442215 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.95
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4