2-cyclohexyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 362360
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(CNC(=O)CC2CCCCC2)c2ccncc2)CCOCC1
• Canonical SMILES: O=C(CC1CCCCC1)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C19H29N3O2/c23-19(14-16-4-2-1-3-5-16)21-15-18(17-6-8-20-9-7-17)22-10-12-24-13-11-22/h6-9,16,18H,1-5,10-15H2,(H,21,23)
• InChIKey: JDPNMMMYLYBVAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.681816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4269913
• LogD (pH = 7.4): 1.8528975
• Log P: 1.8622032
• 摩尔折射率: 94.3594 cm^3
• 极化性: 37.175632 Å^3
• 极化表面积: 54.46 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: 1.14
• LOG S: -1.29
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6