2-(cyclohex-1-en-1-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 786721
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(N2CCOCC2)c(CNC(=O)CC2=CCCCC2)cccn1
• Canonical SMILES: O=C(CC1=CCCCC1)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C18H25N3O2/c22-17(13-15-5-2-1-3-6-15)20-14-16-7-4-8-19-18(16)21-9-11-23-12-10-21/h4-5,7-8H,1-3,6,9-14H2,(H,20,22)
• InChIKey: TXSZXGDAHRCLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}acetamide

理论计算性质

Provided by Chembridge

• LOG S: -3.72
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.19

JChem

• 摩尔折射率: 92.2622 cm^3
• 极化性: 34.707047 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
• Acid pKa: 15.4642515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4150496
• LogD (pH = 7.4): 2.058727
• Log P: 2.0807135