1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 476285
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC=C)CCC1)C1CC1
• Canonical SMILES: C=CCNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CC1
• InChI: InChI=1S/C20H23N3O3/c1-2-10-21-18(24)13-5-4-11-22(12-13)16-7-3-6-15-17(16)20(26)23(19(15)25)14-8-9-14/h2-3,6-7,13-14H,1,4-5,8-12H2,(H,21,24)
• InChIKey: RKAUYJWJXFVJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-cyclopropyl-1,3-dioxoisoindol-4-yl)-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.024943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8676703
• LogD (pH = 7.4): 1.8677083
• Log P: 1.8677089
• 摩尔折射率: 99.9608 cm^3
• 极化性: 36.898556 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.53
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5