1-[6-(morpholin-4-yl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 588733
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C1(C(=O)O)(CN(c2cc(N3CCOCC3)ncn2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)c1ncnc(c1)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H24N4O3/c1-2-4-17(16(22)23)5-3-6-21(12-17)15-11-14(18-13-19-15)20-7-9-24-10-8-20/h2,11,13H,1,3-10,12H2,(H,22,23)
• InChIKey: KYCVBRVUMZXCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(morpholin-4-yl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[6-(morpholin-4-yl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[6-(4-morpholinyl)-4-pyrimidinyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9108279
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.45463878
• LogD (pH = 7.4): -0.12152785
• Log P: 0.4757821
• 摩尔折射率: 93.256 cm^3
• 极化性: 34.29506 Å^3
• 极化表面积: 78.79 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: 1
• Log P: 1.32
• LOG S: -2.36
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5