3-(4-hydroxyphenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 762149
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(N1CCOCC1)(CNC(=O)CCc1ccc(cc1)O)c1ncccc1
• Canonical SMILES: O=C(CCc1ccc(cc1)O)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C20H25N3O3/c24-17-7-4-16(5-8-17)6-9-20(25)22-15-19(18-3-1-2-10-21-18)23-11-13-26-14-12-23/h1-5,7-8,10,19,24H,6,9,11-15H2,(H,22,25)
• InChIKey: UARGHMQLGPIIKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-(4-hydroxyphenyl)-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.505276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.666614
• LogD (pH = 7.4): 1.7642754
• Log P: 1.7691039
• 摩尔折射率: 99.4388 cm^3
• 极化性: 38.896233 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: -0.06
• LOG S: -1.17
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7