3-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propanoic acid

• ChemBase编号: 744896
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(nc(nc(c1)C1CN(CCC(=O)O)CCC1)C)N1CCOCC1
• Canonical SMILES: OC(=O)CCN1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C17H26N4O3/c1-13-18-15(11-16(19-13)21-7-9-24-10-8-21)14-3-2-5-20(12-14)6-4-17(22)23/h11,14H,2-10,12H2,1H3,(H,22,23)
• InChIKey: POGJBDNGXBOSBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propanoic acid
• IUPAC传统名: 3-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propanoic acid
• 别名: 3-{3-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}propanoic acid

理论计算性质

JChem

• Acid pKa: 2.957582
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4177049
• LogD (pH = 7.4): -1.367381
• Log P: -1.3591704
• 摩尔折射率: 92.1111 cm^3
• 极化性: 34.76965 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: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.96
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5