N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 716021
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c(N2CCCC2)cccc1)C(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C22H28N4O2/c27-22(19-7-1-2-8-20(19)25-10-3-4-11-25)24-17-21(18-6-5-9-23-16-18)26-12-14-28-15-13-26/h1-2,5-9,16,21H,3-4,10-15,17H2,(H,24,27)
• InChIKey: XMUZQCJHXITKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-2-(pyrrolidin-1-yl)benzamide
• 别名: N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-2-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.293757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6315093
• LogD (pH = 7.4): 1.9227955
• Log P: 1.9281154
• 摩尔折射率: 111.2222 cm^3
• 极化性: 42.168034 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: 2.21
• LOG S: -2.56
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6