1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(furan-2-ylmethyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 324389
• 分子式: C29H27N3O4S
• 平均质量: 513.60738
• 单一同位素质量: 513.17222736
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2occc2)C)CC1)Cc1sc2c(c1)cccc2
• Canonical SMILES: O=C(N(Cc1ccco1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C29H27N3O4S/c1-30(17-21-7-5-15-36-21)27(33)19-11-13-31(14-12-19)24-9-4-8-23-26(24)29(35)32(28(23)34)18-22-16-20-6-2-3-10-25(20)37-22/h2-10,15-16,19H,11-14,17-18H2,1H3
• InChIKey: UNQIURVNFBKMFM-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-(furan-2-ylmethyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(furan-2-ylmethyl)-N-methylpiperidine-4-carboxamide
• 别名: 1-[2-(1-benzothien-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(2-furylmethyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2561994
• LogD (pH = 7.4): 4.2563186
• Log P: 4.25632
• 摩尔折射率: 143.3779 cm^3
• 极化性: 54.5384 Å^3
• 极化表面积: 74.07 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: 4.8
• LOG S: -6.39
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 6