4-[1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-4-carbonyl]piperazine-1-carbaldehyde

• ChemBase编号: 422744
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(C=O)CC2)CC1)C1CCCCCC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCC1
• InChI: InChI=1S/C26H34N4O4/c31-18-27-14-16-29(17-15-27)24(32)19-10-12-28(13-11-19)22-9-5-8-21-23(22)26(34)30(25(21)33)20-6-3-1-2-4-7-20/h5,8-9,18-20H,1-4,6-7,10-17H2
• InChIKey: LTOKSIYSWJQZAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-4-carbonyl]piperazine-1-carbaldehyde
• IUPAC传统名: 4-[1-(2-cycloheptyl-1,3-dioxoisoindol-4-yl)piperidine-4-carbonyl]piperazine-1-carbaldehyde
• 别名: 4-{[1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-4-piperidinyl]carbonyl}-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.007696
• LogD (pH = 7.4): 2.007816
• Log P: 2.0078175
• 摩尔折射率: 130.0836 cm^3
• 极化性: 48.6893 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.15
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 3