1-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)piperidine-4-carbonitrile

• ChemBase编号: 329352
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: N1(Cc2c(OCC(CN3CCSCC3)O)cccc2)CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1ccccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C20H29N3O2S/c21-13-17-5-7-22(8-6-17)14-18-3-1-2-4-20(18)25-16-19(24)15-23-9-11-26-12-10-23/h1-4,17,19,24H,5-12,14-16H2
• InChIKey: HJLXIRNGDAFVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)piperidine-4-carbonitrile
• IUPAC传统名: 1-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)piperidine-4-carbonitrile
• 别名: 1-[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzyl]piperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.078961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6734288
• LogD (pH = 7.4): 0.7110664
• Log P: 1.6374992
• 摩尔折射率: 107.7668 cm^3
• 极化性: 41.901825 Å^3
• 极化表面积: 59.73 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: 1.78
• LOG S: -2.71
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7