3-(1-methanesulfonylpiperidin-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 451930
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H27N3O3S/c1-19(13-10-16-7-3-4-11-18-16)17(21)9-8-15-6-5-12-20(14-15)24(2,22)23/h3-4,7,11,15H,5-6,8-10,12-14H2,1-2H3
• InChIKey: DEBSMLZWDHVCBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methanesulfonylpiperidin-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(1-methanesulfonylpiperidin-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-[1-(methylsulfonyl)-3-piperidinyl]-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11805843
• LogD (pH = 7.4): 0.16144753
• Log P: 0.16203198
• 摩尔折射率: 93.5898 cm^3
• 极化性: 37.338615 Å^3
• 极化表面积: 70.58 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: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.57
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6