3-(benzenesulfonyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 416347
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(CCC(=O)N1C[C@H](C[C@@H](C1)CO)CN(C)C)c1ccccc1
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H28N2O4S/c1-19(2)11-15-10-16(14-21)13-20(12-15)18(22)8-9-25(23,24)17-6-4-3-5-7-17/h3-7,15-16,21H,8-14H2,1-2H3/t15-,16+/m1/s1
• InChIKey: SWDPBMLYUQCACY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzenesulfonyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(benzenesulfonyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]propan-1-one
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[3-(phenylsulfonyl)propanoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.42967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7384672
• LogD (pH = 7.4): -0.9665399
• Log P: -0.18003632
• 摩尔折射率: 98.85 cm^3
• 极化性: 39.205566 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.92
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7