1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidine-4-carbonitrile

• ChemBase编号: 747647
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)N1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H36N4O/c26-19-22-9-17-28(18-10-22)25(30)23-7-4-13-29(20-23)24-11-15-27(16-12-24)14-8-21-5-2-1-3-6-21/h1-3,5-6,22-24H,4,7-18,20H2
• InChIKey: USSRAZNFQQUAJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidine-4-carbonitrile
• IUPAC传统名: 1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidine-4-carbonitrile
• 别名: 1-{[1'-(2-phenylethyl)-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): -3.2006018
• LogD (pH = 7.4): -0.7928155
• Log P: 2.230597
• 摩尔折射率: 122.0115 cm^3
• 极化性: 47.16749 Å^3
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.78
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 5