3-(2-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-oxoethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase编号: 395982
• 分子式: C19H25N3O2S2
• 平均质量: 391.5507
• 单一同位素质量: 391.13881906
• SMILES: N1(C(=S)SCC1=O)CC(=O)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CN1C(=S)SCC1=O)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O2S2/c1-20(11-9-15-6-3-2-4-7-15)16-8-5-10-21(12-16)17(23)13-22-18(24)14-26-19(22)25/h2-4,6-7,16H,5,8-14H2,1H3
• InChIKey: XSPDZYDTGSKQBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-oxoethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC传统名: 3-(2-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-oxoethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• 别名: 3-(2-{3-[methyl(2-phenylethyl)amino]-1-piperidinyl}-2-oxoethyl)-2-thioxo-1,3-thiazolidin-4-one

理论计算性质

JChem

• Acid pKa: 16.215773
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.73720217
• LogD (pH = 7.4): 0.8672168
• Log P: 2.4515176
• 摩尔折射率: 110.7253 cm^3
• 极化性: 43.213013 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.92
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6