1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 502551
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1c(N2CCC(C#N)(CC2)c2ccccc2)ncc(c1N(C)C)C
• Canonical SMILES: N#CC1(CCN(CC1)c1ncc(c(n1)N(C)C)C)c1ccccc1
• InChI: InChI=1S/C19H23N5/c1-15-13-21-18(22-17(15)23(2)3)24-11-9-19(14-20,10-12-24)16-7-5-4-6-8-16/h4-8,13H,9-12H2,1-3H3
• InChIKey: KGEMJFSZVOPWRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7964022
• LogD (pH = 7.4): 3.7867677
• Log P: 3.8733659
• 摩尔折射率: 98.8374 cm^3
• 极化性: 36.014816 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: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.73
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 3