3-[2-(2-phenylethyl)morpholine-4-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 675545
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C(=O)(N1CC(OCC1)CCc1ccccc1)c1c[n+]([O-])ccc1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C18H20N2O3/c21-18(16-7-4-10-20(22)13-16)19-11-12-23-17(14-19)9-8-15-5-2-1-3-6-15/h1-7,10,13,17H,8-9,11-12,14H2
• InChIKey: XFKJCPIXKIOCOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-phenylethyl)morpholine-4-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[2-(2-phenylethyl)morpholine-4-carbonyl]pyridin-1-ium-1-olate
• 别名: 4-[(1-oxido-3-pyridinyl)carbonyl]-2-(2-phenylethyl)morpholine

理论计算性质

JChem

• Acid pKa: 19.99899
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0923758
• LogD (pH = 7.4): 1.0923785
• Log P: 1.0923785
• 摩尔折射率: 88.7985 cm^3
• 极化性: 33.260223 Å^3
• 极化表面积: 56.48 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: 0
• Log P: 1.14
• LOG S: -3.69
• 极化表面积: 56.48 Å^2
• 可自由旋转的化学键: 4