1-{1-[3-(3-methylphenyl)phenyl]piperidin-4-yl}piperidine-4-carbonitrile

• ChemBase编号: 337799
• 分子式: C24H29N3
• 平均质量: 359.50716
• 单一同位素质量: 359.23614794
• SMILES: N1(c2cc(c3cc(ccc3)C)ccc2)CCC(N2CCC(C#N)CC2)CC1
• Canonical SMILES: N#CC1CCN(CC1)C1CCN(CC1)c1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C24H29N3/c1-19-4-2-5-21(16-19)22-6-3-7-24(17-22)27-14-10-23(11-15-27)26-12-8-20(18-25)9-13-26/h2-7,16-17,20,23H,8-15H2,1H3
• InChIKey: ANKZYWPZSUWOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(3-methylphenyl)phenyl]piperidin-4-yl}piperidine-4-carbonitrile
• IUPAC传统名: 1-{1-[3-(3-methylphenyl)phenyl]piperidin-4-yl}piperidine-4-carbonitrile
• 别名: 1'-(3'-methyl-3-biphenylyl)-1,4'-bipiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3011924
• LogD (pH = 7.4): 2.9869077
• Log P: 4.399802
• 摩尔折射率: 113.4763 cm^3
• 极化性: 44.452038 Å^3
• 极化表面积: 30.27 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: 2
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.61
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 3