N-({1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 693110
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: n1(cccc1)CCN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)CCn1cccc1
• InChI: InChI=1S/C14H21N3O/c1-13(18)15-11-14-5-4-8-17(12-14)10-9-16-6-2-3-7-16/h2-3,5-7H,4,8-12H2,1H3,(H,15,18)
• InChIKey: HKUBOYQGUHTYIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.125868
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.3742707
• LogD (pH = 7.4): -0.6546146
• Log P: 0.61435735
• 摩尔折射率: 73.9952 cm^3
• 极化性: 28.13594 Å^3
• 极化表面积: 37.27 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: 2
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.47
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5