N-[3-(4-hydroxyphenyl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 793225
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(C(=O)NCCCc2ccc(cc2)O)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCCc1ccc(cc1)O
• InChI: InChI=1S/C20H25N3O3/c24-18-7-5-16(6-8-18)3-1-10-22-20(25)19(17-4-2-9-21-15-17)23-11-13-26-14-12-23/h2,4-9,15,19,24H,1,3,10-14H2,(H,22,25)
• InChIKey: DDIVBFUTCUWULX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-hydroxyphenyl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[3-(4-hydroxyphenyl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[3-(4-hydroxyphenyl)propyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.505623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6156245
• LogD (pH = 7.4): 1.7341212
• Log P: 1.7392805
• 摩尔折射率: 100.0166 cm^3
• 极化性: 38.89431 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -0.87
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7