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

• ChemBase编号: 406893
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC=C)CCC1)CC1OCCC1
• Canonical SMILES: C=CCNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C22H27N3O4/c1-2-10-23-20(26)15-6-4-11-24(13-15)18-9-3-8-17-19(18)22(28)25(21(17)27)14-16-7-5-12-29-16/h2-3,8-9,15-16H,1,4-7,10-14H2,(H,23,26)
• InChIKey: UDCBWUHZOFRODD-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-(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-4-yl]-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-1-[1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.098302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8206946
• LogD (pH = 7.4): 1.8207328
• Log P: 1.8207334
• 摩尔折射率: 111.0043 cm^3
• 极化性: 41.286663 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.67
• LOG S: -4.87
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6