N-({1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 533563
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(c(ncc(c1OC)C)CN1CC(=CCC1)CNC(=O)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCC=C(C1)CNC(=O)C
• InChI: InChI=1S/C17H25N3O2/c1-12-8-19-16(13(2)17(12)22-4)11-20-7-5-6-15(10-20)9-18-14(3)21/h6,8H,5,7,9-11H2,1-4H3,(H,18,21)
• InChIKey: PPFBWKLUKOKQPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-({1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.244178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45456067
• LogD (pH = 7.4): 0.81128377
• Log P: 0.9665204
• 摩尔折射率: 88.7298 cm^3
• 极化性: 33.811813 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: 0.97
• LOG S: -2.25
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5