4-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 639974
• 分子式: C19H27NO4S
• 平均质量: 365.48698
• 单一同位素质量: 365.16607935
• SMILES: S1(=O)(=O)CCC(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)C1CCS(=O)(=O)CC1)Cc1ccccc1
• InChI: InChI=1S/C19H27NO4S/c21-18(14-15-4-2-1-3-5-15)16-6-10-20(11-7-16)19(22)17-8-12-25(23,24)13-9-17/h1-5,16-18,21H,6-14H2
• InChIKey: WOQCFMDHFQDRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: 1-{1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5684879
• LogD (pH = 7.4): 0.56848854
• Log P: 0.5684886
• 摩尔折射率: 97.9446 cm^3
• 极化性: 38.752243 Å^3
• 极化表面积: 74.68 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.44
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4