2-(dimethylamino)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]benzamide

• ChemBase编号: 836452
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)NCC(N2CCOCC2)c2ccncc2)c(N(C)C)cccc1
• Canonical SMILES: CN(c1ccccc1C(=O)NCC(c1ccncc1)N1CCOCC1)C
• InChI: InChI=1S/C20H26N4O2/c1-23(2)18-6-4-3-5-17(18)20(25)22-15-19(16-7-9-21-10-8-16)24-11-13-26-14-12-24/h3-10,19H,11-15H2,1-2H3,(H,22,25)
• InChIKey: WBCIXUZHBWZTJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.309914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1690443
• LogD (pH = 7.4): 1.5155275
• Log P: 1.5223179
• 摩尔折射率: 103.6812 cm^3
• 极化性: 39.213345 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -1.73
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6