N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide

• ChemBase编号: 646245
• 分子式: C31H27N3O5S
• 平均质量: 553.62818
• 单一同位素质量: 553.16714198
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2cc3c(OCO3)cc2)CCC1)Cc1sc2c(c1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cc2c(s1)cccc2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H27N3O5S/c35-29(32-15-19-10-11-25-26(13-19)39-18-38-25)21-6-4-12-33(16-21)24-8-3-7-23-28(24)31(37)34(30(23)36)17-22-14-20-5-1-2-9-27(20)40-22/h1-3,5,7-11,13-14,21H,4,6,12,15-18H2,(H,32,35)
• InChIKey: WPCRXAYVRDXYNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1-benzothien-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.727528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.7515
• LogD (pH = 7.4): 4.751538
• Log P: 4.7515383
• 摩尔折射率: 151.7032 cm^3
• 极化性: 58.29977 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 5.94
• LOG S: -7.18
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6