4-hydroxy-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 671247
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C17H23N3O5/c21-15(20-6-3-17(24,4-7-20)16(22)23)14(13-2-1-5-18-12-13)19-8-10-25-11-9-19/h1-2,5,12,14,24H,3-4,6-11H2,(H,22,23)
• InChIKey: INERUBNTVDDPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[morpholin-4-yl(pyridin-3-yl)acetyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6965659
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.311817
• LogD (pH = 7.4): -4.535594
• Log P: -3.0736158
• 摩尔折射率: 88.8125 cm^3
• 极化性: 34.71677 Å^3
• 极化表面积: 103.2 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: 7
• 质子供体: 2
• Log P: -1.48
• LOG S: -0.49
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 4