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

• ChemBase编号: 698474
• 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)cccc2N1CCC(C(=O)N2CCN(C(=O)c3occc3)CC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C29H29N5O5/c35-26(32-13-15-33(16-14-32)28(37)24-7-3-17-39-24)21-8-11-31(12-9-21)23-6-1-5-22-25(23)29(38)34(27(22)36)19-20-4-2-10-30-18-20/h1-7,10,17-18,21H,8-9,11-16,19H2
• InChIKey: UAQFVSGBFZYSRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 144.476 cm^3
• 极化性: 53.341446 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.162021
• LogD (pH = 7.4): 1.2328956
• Log P: 1.2338988

Provided by Chembridge

• 极化表面积: 107.27 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -4.12