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

• ChemBase编号: 354972
• 分子式: C28H29N3O4S
• 平均质量: 503.61256
• 单一同位素质量: 503.18787742
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2cscc2)C)CCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C28H29N3O4S/c1-29(15-20-12-14-36-18-20)26(32)21-5-4-13-30(17-21)24-7-3-6-23-25(24)28(34)31(27(23)33)16-19-8-10-22(35-2)11-9-19/h3,6-12,14,18,21H,4-5,13,15-17H2,1-2H3
• InChIKey: JCQZKKLZRUXHBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.966249
• LogD (pH = 7.4): 3.9662871
• Log P: 3.9662876
• 摩尔折射率: 141.2778 cm^3
• 极化性: 52.6929 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.1
• LOG S: -5.71
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6