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

• ChemBase编号: 520681
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: C(=O)(N1CCC(CC1)(CO)CCOc1ccccc1)Nc1ccc(SC)cc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)Nc1ccc(cc1)SC
• InChI: InChI=1S/C22H28N2O3S/c1-28-20-9-7-18(8-10-20)23-21(26)24-14-11-22(17-25,12-15-24)13-16-27-19-5-3-2-4-6-19/h2-10,25H,11-17H2,1H3,(H,23,26)
• InChIKey: VFKDEVUEVFVURX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.458764
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4516828
• LogD (pH = 7.4): 3.4516823
• Log P: 3.4516828
• 摩尔折射率: 115.88 cm^3
• 极化性: 44.278667 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -5.42
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6