3-(4-acetyl-4-phenylpiperidin-1-yl)-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 552196
• 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)CCCN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CN(S(=O)(=O)CCCN1CCC(CC1)(C(=O)C)c1ccccc1)C
• InChI: InChI=1S/C18H28N2O3S/c1-16(21)18(17-8-5-4-6-9-17)10-13-20(14-11-18)12-7-15-24(22,23)19(2)3/h4-6,8-9H,7,10-15H2,1-3H3
• InChIKey: GPLHWKLSAWHZOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-4-phenylpiperidin-1-yl)-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-(4-acetyl-4-phenylpiperidin-1-yl)-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-(4-acetyl-4-phenyl-1-piperidinyl)-N,N-dimethyl-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 18.562302
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1733984
• LogD (pH = 7.4): 0.58296746
• Log P: 1.2354505
• 摩尔折射率: 97.3976 cm^3
• 极化性: 38.605362 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.4
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6