N-methyl-1-[(4-methylthiophen-2-yl)sulfonyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 408394
• 分子式: C18H25N3O2S2
• 平均质量: 379.54
• 单一同位素质量: 379.13881906
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)S(=O)(=O)c1scc(c1)C)CCc1ccccn1
• InChI: InChI=1S/C18H25N3O2S2/c1-15-12-18(24-14-15)25(22,23)21-10-5-7-17(13-21)20(2)11-8-16-6-3-4-9-19-16/h3-4,6,9,12,14,17H,5,7-8,10-11,13H2,1-2H3
• InChIKey: VCRNIQJIEOIYQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(4-methylthiophen-2-yl)sulfonyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: N-methyl-1-(4-methylthiophen-2-ylsulfonyl)-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: N-methyl-1-[(4-methyl-2-thienyl)sulfonyl]-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54097086
• LogD (pH = 7.4): 2.271918
• Log P: 2.7959824
• 摩尔折射率: 101.1794 cm^3
• 极化性: 40.200134 Å^3
• 极化表面积: 53.51 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: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.58
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5