2-cyclopropyl-4-{4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 751534
• 分子式: C26H28N4O5
• 平均质量: 476.52432
• 单一同位素质量: 476.20597002
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(C(=O)c3occc3)CC2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CC1
• InChI: InChI=1S/C26H28N4O5/c31-23(28-12-14-29(15-13-28)25(33)21-5-2-16-35-21)17-8-10-27(11-9-17)20-4-1-3-19-22(20)26(34)30(24(19)32)18-6-7-18/h1-5,16-18H,6-15H2
• InChIKey: PHBCWWIEFDZUHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-{4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-cyclopropyl-4-{4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-cyclopropyl-4-(4-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 94.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.89

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.192541
• LogD (pH = 7.4): 1.1926612
• Log P: 1.1926627
• 摩尔折射率: 129.2315 cm^3
• 极化性: 47.62639 Å^3
• 极化表面积: 94.38 Å^2