1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 820121
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c1(N2CCC(N3CCC(C#N)(CC3)c3ccccc3)CC2)nc(cc(n1)C)C
• Canonical SMILES: N#CC1(CCN(CC1)C1CCN(CC1)c1nc(C)cc(n1)C)c1ccccc1
• InChI: InChI=1S/C23H29N5/c1-18-16-19(2)26-22(25-18)28-12-8-21(9-13-28)27-14-10-23(17-24,11-15-27)20-6-4-3-5-7-20/h3-7,16,21H,8-15H2,1-2H3
• InChIKey: QGQFRPMJUPRBGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1'-(4,6-dimethylpyrimidin-2-yl)-4-phenyl-1,4'-bipiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0675232
• LogD (pH = 7.4): 1.9124309
• Log P: 2.9469895
• 摩尔折射率: 113.6882 cm^3
• 极化性: 42.973225 Å^3
• 极化表面积: 56.05 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: 3.76
• LOG S: -4.41
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 3