3-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}benzonitrile

• ChemBase编号: 521681
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(cc(ncn1)N(C)C)N1CCC(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)C1CCN(CC1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C18H21N5/c1-22(2)17-11-18(21-13-20-17)23-8-6-15(7-9-23)16-5-3-4-14(10-16)12-19/h3-5,10-11,13,15H,6-9H2,1-2H3
• InChIKey: ZSYIYGJELDOPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}benzonitrile
• IUPAC传统名: 3-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}benzonitrile
• 别名: 3-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2123625
• LogD (pH = 7.4): 3.4459682
• Log P: 3.5820236
• 摩尔折射率: 94.7137 cm^3
• 极化性: 34.31722 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: 3.53
• LOG S: -4.72
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 3