N,N-dimethyl-3-[3-(2-phenylacetyl)piperidin-1-yl]propane-1-sulfonamide

• ChemBase编号: 616966
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: S(=O)(=O)(N(C)C)CCCN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)CCCS(=O)(=O)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H28N2O3S/c1-19(2)24(22,23)13-7-12-20-11-6-10-17(15-20)18(21)14-16-8-4-3-5-9-16/h3-5,8-9,17H,6-7,10-15H2,1-2H3
• InChIKey: AIDCGFQFPDNYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[3-(2-phenylacetyl)piperidin-1-yl]propane-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-[3-(2-phenylacetyl)piperidin-1-yl]propane-1-sulfonamide
• 别名: N,N-dimethyl-3-[3-(phenylacetyl)-1-piperidinyl]-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 15.401876
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.92197907
• LogD (pH = 7.4): 0.84107786
• Log P: 1.5358795
• 摩尔折射率: 97.3695 cm^3
• 极化性: 38.606327 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.7
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7