N-methyl-N-[(1-{[(thiophen-2-ylmethyl)carbamoyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide

• ChemBase编号: 703478
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: C1(=CCCN(C1)CC(=O)NCc1sccc1)CN(C(=O)C)C
• Canonical SMILES: O=C(CN1CCC=C(C1)CN(C(=O)C)C)NCc1cccs1
• InChI: InChI=1S/C16H23N3O2S/c1-13(20)18(2)10-14-5-3-7-19(11-14)12-16(21)17-9-15-6-4-8-22-15/h4-6,8H,3,7,9-12H2,1-2H3,(H,17,21)
• InChIKey: ALYYUUYJUFPJIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-{[(thiophen-2-ylmethyl)carbamoyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide
• IUPAC传统名: N-methyl-N-[(1-{[(thiophen-2-ylmethyl)carbamoyl]methyl}-5,6-dihydro-2H-pyridin-3-yl)methyl]acetamide
• 别名: 2-[5-{[acetyl(methyl)amino]methyl}-3,6-dihydropyridin-1(2H)-yl]-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.428654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.85482514
• LogD (pH = 7.4): 0.202686
• Log P: 0.26482365
• 摩尔折射率: 89.4534 cm^3
• 极化性: 34.06349 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.09
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6