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

• ChemBase编号: 582839
• 分子式: C25H29N3O4S
• 平均质量: 467.58046
• 单一同位素质量: 467.18787742
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2cscc2)C)CCC1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cscc1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C25H29N3O4S/c1-26(13-17-9-12-33-16-17)23(29)18-5-3-10-27(14-18)21-8-2-7-20-22(21)25(31)28(24(20)30)15-19-6-4-11-32-19/h2,7-9,12,16,18-19H,3-6,10-11,13-15H2,1H3
• InChIKey: FTCZKVDPTJKAHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1-[1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-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): 2.8180358
• LogD (pH = 7.4): 2.8180742
• Log P: 2.8180747
• 摩尔折射率: 128.4567 cm^3
• 极化性: 47.94495 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.0
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6