3-({3-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-3-oxopropyl}(methyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 341555
• 分子式: C22H34N2O5S
• 平均质量: 438.58076
• 单一同位素质量: 438.2188432
• SMILES: S1(=O)(=O)CC(N(CCC(=O)N2CCC(CC2)(CO)CCOc2ccccc2)C)CC1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)CCN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C22H34N2O5S/c1-23(19-8-16-30(27,28)17-19)12-7-21(26)24-13-9-22(18-25,10-14-24)11-15-29-20-5-3-2-4-6-20/h2-6,19,25H,7-18H2,1H3
• InChIKey: CSMNWZSOXTXCST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-3-oxopropyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({3-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-3-oxopropyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: [1-[N-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-beta-alanyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101733
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7511114
• LogD (pH = 7.4): -0.34188965
• Log P: -0.1756385
• 摩尔折射率: 116.6687 cm^3
• 极化性: 46.565903 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -1.88
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 9