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

• ChemBase编号: 427402
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: C1(=CCCN(C1)CCc1ncccc1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)CCc1ccccn1
• InChI: InChI=1S/C15H21N3O/c1-13(19)17-11-14-5-4-9-18(12-14)10-7-15-6-2-3-8-16-15/h2-3,5-6,8H,4,7,9-12H2,1H3,(H,17,19)
• InChIKey: ZGFVFZYINWENGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.654391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2448194
• LogD (pH = 7.4): -0.46744752
• Log P: 0.33436164
• 摩尔折射率: 76.8836 cm^3
• 极化性: 29.534424 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: -0.26
• LOG S: -0.88
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5