N-(cyclohex-1-en-1-ylmethyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 693619
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)NCC1=CCCCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCC1=CCCCC1
• InChI: InChI=1S/C18H25N3O2/c22-18(20-13-15-5-2-1-3-6-15)17(16-7-4-8-19-14-16)21-9-11-23-12-10-21/h4-5,7-8,14,17H,1-3,6,9-13H2,(H,20,22)
• InChIKey: GBZNQRGVXRRCEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.122657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2530949
• LogD (pH = 7.4): 1.3700938
• Log P: 1.3718003
• 摩尔折射率: 90.5851 cm^3
• 极化性: 35.091904 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: 1.8
• LOG S: -1.74
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5