1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 512037
• 分子式: C26H31N3O4S
• 平均质量: 481.60704
• 单一同位素质量: 481.20352749
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCc2cscc2)CC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C)NCc1cscc1
• InChI: InChI=1S/C26H31N3O4S/c1-26(2)14-19(8-12-33-26)29-24(31)20-4-3-5-21(22(20)25(29)32)28-10-6-18(7-11-28)23(30)27-15-17-9-13-34-16-17/h3-5,9,13,16,18-19H,6-8,10-12,14-15H2,1-2H3,(H,27,30)
• InChIKey: ZUWBRBFXHCQZLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxoisoindol-4-yl]-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(3-thienylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.913694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6781187
• LogD (pH = 7.4): 2.6782384
• Log P: 2.6782398
• 摩尔折射率: 132.9918 cm^3
• 极化性: 49.779118 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -6.79
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5