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

• ChemBase编号: 341978
• 分子式: C29H28N4O3S2
• 平均质量: 544.68762
• 单一同位素质量: 544.16028278
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2nc(sc2)C)C)CCC1)Cc1sc2c(c1)cccc2
• Canonical SMILES: Cc1scc(n1)CN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C29H28N4O3S2/c1-18-30-21(17-37-18)15-31(2)27(34)20-8-6-12-32(14-20)24-10-5-9-23-26(24)29(36)33(28(23)35)16-22-13-19-7-3-4-11-25(19)38-22/h3-5,7,9-11,13,17,20H,6,8,12,14-16H2,1-2H3
• InChIKey: SRCTZMPVZGEORZ-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-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
• 别名: 1-[2-(1-benzothien-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2142897
• LogD (pH = 7.4): 4.2152977
• Log P: 4.2153106
• 摩尔折射率: 149.9599 cm^3
• 极化性: 57.216026 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: 5.41
• LOG S: -6.9
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6