1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 863621
• 分子式: C28H26N4O3S2
• 平均质量: 530.66104
• 单一同位素质量: 530.14463271
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ncsc2)C)CC1)Cc1sc2c(c1)cccc2
• Canonical SMILES: O=C(N(Cc1cscn1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C28H26N4O3S2/c1-30(14-20-16-36-17-29-20)26(33)18-9-11-31(12-10-18)23-7-4-6-22-25(23)28(35)32(27(22)34)15-21-13-19-5-2-3-8-24(19)37-21/h2-8,13,16-18H,9-12,14-15H2,1H3
• InChIKey: VHIFAZFRMFRGCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[2-(1-benzothien-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.936074
• LogD (pH = 7.4): 3.9363348
• Log P: 3.9363382
• 摩尔折射率: 145.6732 cm^3
• 极化性: 55.458485 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -6.72
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6