4-(hydroxymethyl)-N-[3-(methylsulfanyl)phenyl]-4-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 599227
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: C(=O)(N1CCC(CC1)(CCc1ccccc1)CO)Nc1cc(SC)ccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1cccc(c1)SC)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O2S/c1-27-20-9-5-8-19(16-20)23-21(26)24-14-12-22(17-25,13-15-24)11-10-18-6-3-2-4-7-18/h2-9,16,25H,10-15,17H2,1H3,(H,23,26)
• InChIKey: ZWTMVFVGLKDJDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-N-[3-(methylsulfanyl)phenyl]-4-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(hydroxymethyl)-N-[3-(methylsulfanyl)phenyl]-4-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 4-(hydroxymethyl)-N-[3-(methylthio)phenyl]-4-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.192767
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.132582
• LogD (pH = 7.4): 4.1325817
• Log P: 4.132582
• 摩尔折射率: 114.3874 cm^3
• 极化性: 43.53145 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 3.41
• LOG S: -5.74
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5