3-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]benzonitrile

• ChemBase编号: 719378
• 分子式: C19H20N4
• 平均质量: 304.3889
• 单一同位素质量: 304.16879666
• SMILES: c1(cc(C2CC2)ncn1)N1CCC(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)C1CCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C19H20N4/c20-12-14-2-1-3-17(10-14)15-6-8-23(9-7-15)19-11-18(16-4-5-16)21-13-22-19/h1-3,10-11,13,15-16H,4-9H2
• InChIKey: SNFHLKAXRBRLCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4696531
• LogD (pH = 7.4): 3.7846723
• Log P: 3.7906885
• 摩尔折射率: 91.9623 cm^3
• 极化性: 34.2187 Å^3
• 极化表面积: 52.81 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: 3.19
• LOG S: -5.1
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3