2-(1-methylpiperidin-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 627662
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: C(=O)(CC1N(C)CCCC1)N(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)CC1CCCCN1C)Cc1ccccn1
• InChI: InChI=1S/C20H27N3OS/c1-16-9-10-19(25-16)15-23(14-17-7-3-5-11-21-17)20(24)13-18-8-4-6-12-22(18)2/h3,5,7,9-11,18H,4,6,8,12-15H2,1-2H3
• InChIKey: STBXXSABSHGSBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpiperidin-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(1-methylpiperidin-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(1-methylpiperidin-2-yl)-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.007558091
• LogD (pH = 7.4): 1.4812258
• Log P: 3.3271961
• 摩尔折射率: 102.6922 cm^3
• 极化性: 39.851913 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.41
• LOG S: -2.56
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6