4-({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 786859
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S1(=O)(=O)CCN(CC2(C(=O)N(Cc3cc(OC)ccc3)CCC2)O)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H26N2O5S/c1-25-16-5-2-4-15(12-16)13-20-7-3-6-18(22,17(20)21)14-19-8-10-26(23,24)11-9-19/h2,4-5,12,22H,3,6-11,13-14H2,1H3
• InChIKey: FYXINGHULXYVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 3-[(1,1-dioxidothiomorpholin-4-yl)methyl]-3-hydroxy-1-(3-methoxybenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.44103
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46715692
• LogD (pH = 7.4): -0.46075562
• Log P: -0.46066937
• 摩尔折射率: 97.9092 cm^3
• 极化性: 39.221897 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.17
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5