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

• ChemBase编号: 330579
• 分子式: C22H23N3O3S
• 平均质量: 409.50132
• 单一同位素质量: 409.14601261
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCc2sccc2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CC1)NCc1cccs1
• InChI: InChI=1S/C22H23N3O3S/c26-20(23-13-16-3-2-12-29-16)14-8-10-24(11-9-14)18-5-1-4-17-19(18)22(28)25(21(17)27)15-6-7-15/h1-5,12,14-15H,6-11,13H2,(H,23,26)
• InChIKey: GVMHUMQKBPMZHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.869286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6177847
• LogD (pH = 7.4): 2.6179047
• Log P: 2.617906
• 摩尔折射率: 112.4546 cm^3
• 极化性: 41.72424 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.38
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5