3-(1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)propanoic acid

• ChemBase编号: 689458
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(ncc(CN2C(CCC(=O)O)CCCC2)cn1)N1CCOCC1
• Canonical SMILES: OC(=O)CCC1CCCCN1Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C17H26N4O3/c22-16(23)5-4-15-3-1-2-6-21(15)13-14-11-18-17(19-12-14)20-7-9-24-10-8-20/h11-12,15H,1-10,13H2,(H,22,23)
• InChIKey: PBIWHLMEFAJPGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)propanoic acid
• IUPAC传统名: 3-(1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)propanoic acid
• 别名: 3-{1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]piperidin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5681164
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2594815
• LogD (pH = 7.4): -1.2727834
• Log P: -1.2571104
• 摩尔折射率: 92.0653 cm^3
• 极化性: 34.921272 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -4.4
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6