N-({1-[(dimethyl-1,3-thiazol-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-2-methoxyacetamide

• ChemBase编号: 703818
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: n1c(sc(c1C)C)CN1CC(=CCC1)CNC(=O)COC
• Canonical SMILES: COCC(=O)NCC1=CCCN(C1)Cc1sc(c(n1)C)C
• InChI: InChI=1S/C15H23N3O2S/c1-11-12(2)21-15(17-11)9-18-6-4-5-13(8-18)7-16-14(19)10-20-3/h5H,4,6-10H2,1-3H3,(H,16,19)
• InChIKey: AQWXQFNKKLFYRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.996847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.08005
• LogD (pH = 7.4): 0.37672576
• Log P: 0.5686181
• 摩尔折射率: 85.4999 cm^3
• 极化性: 32.515217 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.83
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6