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

• ChemBase编号: 850351
• 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)cccc2N1CCC(C(=O)N(Cc2sccc2)C)CC1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cccs1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C25H29N3O4S/c1-26(16-19-6-4-14-33-19)23(29)17-9-11-27(12-10-17)21-8-2-7-20-22(21)25(31)28(24(20)30)15-18-5-3-13-32-18/h2,4,6-8,14,17-18H,3,5,9-13,15-16H2,1H3
• InChIKey: DUJPQGXIPWEAJA-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-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-4-yl]-N-methyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(2-thienylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7944846
• LogD (pH = 7.4): 2.794605
• Log P: 2.7946067
• 摩尔折射率: 128.3948 cm^3
• 极化性: 47.947586 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: 2.71
• LOG S: -5.35
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6