2,3,5,6-tetramethyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]benzamide

• ChemBase编号: 353874
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)NCC(N2CCOCC2)c2ccncc2)c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C22H29N3O2/c1-15-13-16(2)18(4)21(17(15)3)22(26)24-14-20(19-5-7-23-8-6-19)25-9-11-27-12-10-25/h5-8,13,20H,9-12,14H2,1-4H3,(H,24,26)
• InChIKey: OBSJPJXBAFBVAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]benzamide
• 别名: 2,3,5,6-tetramethyl-N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.74906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0844321
• LogD (pH = 7.4): 3.4602919
• Log P: 3.4679596
• 摩尔折射率: 109.4174 cm^3
• 极化性: 41.449734 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.69
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5