N-(1-{1-[2-(azepan-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)-2-methoxyacetamide

• ChemBase编号: 327580
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: C1(=CCCN(C1)CCN1CCCCCC1)C(NC(=O)COC)C
• Canonical SMILES: COCC(=O)NC(C1=CCCN(C1)CCN1CCCCCC1)C
• InChI: InChI=1S/C18H33N3O2/c1-16(19-18(22)15-23-2)17-8-7-11-21(14-17)13-12-20-9-5-3-4-6-10-20/h8,16H,3-7,9-15H2,1-2H3,(H,19,22)
• InChIKey: UWCXUMGYRDXWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(azepan-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)-2-methoxyacetamide
• IUPAC传统名: N-(1-{1-[2-(azepan-1-yl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}ethyl)-2-methoxyacetamide
• 别名: N-{1-[1-(2-azepan-1-ylethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.239151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6435678
• LogD (pH = 7.4): -1.408531
• Log P: 1.0651091
• 摩尔折射率: 95.885 cm^3
• 极化性: 37.136745 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.44
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7