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

• ChemBase编号: 555695
• 分子式: C29H29N5O5
• 平均质量: 527.57106
• 单一同位素质量: 527.21686905
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C(=O)c3occc3)CC2)CCC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1
• InChI: InChI=1S/C29H29N5O5/c35-26(31-13-15-32(16-14-31)28(37)24-7-3-17-39-24)21-4-2-12-33(19-21)23-6-1-5-22-25(23)29(38)34(27(22)36)18-20-8-10-30-11-9-20/h1,3,5-11,17,21H,2,4,12-16,18-19H2
• InChIKey: YUMNVBHWUHCATE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2803236
• LogD (pH = 7.4): 1.388189
• Log P: 1.3898063
• 摩尔折射率: 144.322 cm^3
• 极化性: 53.341167 Å^3
• 极化表面积: 107.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.2
• 极化表面积: 107.27 Å^2
• 可自由旋转的化学键: 5