1-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carbonyl}piperidine-4-carbonitrile

• ChemBase编号: 824152
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)N1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H36N4O/c27-18-20-7-12-29(13-8-20)26(31)23-6-3-11-30(19-23)24-9-14-28(15-10-24)25-16-21-4-1-2-5-22(21)17-25/h1-2,4-5,20,23-25H,3,6-17,19H2
• InChIKey: SWPAPVMPJJNGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carbonyl}piperidine-4-carbonitrile
• IUPAC传统名: 1-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carbonyl}piperidine-4-carbonitrile
• 别名: 1-{[1'-(2,3-dihydro-1H-inden-2-yl)-1,4'-bipiperidin-3-yl]carbonyl}piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2726402
• LogD (pH = 7.4): -0.816859
• Log P: 2.3302526
• 摩尔折射率: 124.9913 cm^3
• 极化性: 48.19808 Å^3
• 极化表面积: 50.58 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: 3.06
• LOG S: -5.14
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 3