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

• ChemBase编号: 360104
• 分子式: C28H29N3O3S
• 平均质量: 487.61316
• 单一同位素质量: 487.1929628
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCc2ccccc2)C)CCC1)Cc1cscc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1)N(CCc1ccccc1)C
• InChI: InChI=1S/C28H29N3O3S/c1-29(15-12-20-7-3-2-4-8-20)26(32)22-9-6-14-30(18-22)24-11-5-10-23-25(24)28(34)31(27(23)33)17-21-13-16-35-19-21/h2-5,7-8,10-11,13,16,19,22H,6,9,12,14-15,17-18H2,1H3
• InChIKey: FEJWSUUTIKCELI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4125814
• LogD (pH = 7.4): 4.4126196
• Log P: 4.41262
• 摩尔折射率: 139.5696 cm^3
• 极化性: 52.00366 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.56
• LOG S: -6.43
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7