2-{[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]sulfonyl}benzonitrile

• ChemBase编号: 368191
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S(=O)(=O)(N1C[C@H](C[C@H](C1)CO)CN(C)C)c1c(C#N)cccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)S(=O)(=O)c1ccccc1C#N
• InChI: InChI=1S/C16H23N3O3S/c1-18(2)9-13-7-14(12-20)11-19(10-13)23(21,22)16-6-4-3-5-15(16)8-17/h3-6,13-14,20H,7,9-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: NGMPVHAPXVIRQX-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]sulfonyl}benzonitrile
• IUPAC传统名: 2-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-ylsulfonyl]benzonitrile
• 别名: 2-{[(3R*,5R*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1-piperidinyl]sulfonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.42845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0022516
• LogD (pH = 7.4): -1.7130594
• Log P: 0.38153943
• 摩尔折射率: 90.2027 cm^3
• 极化性: 35.44348 Å^3
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.41
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 4