2-[3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 786568
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(N(CC1)C1CCN(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C20H31N5O/c1-15-12-16(2)22-20(19(15)13-21)24-9-10-25(18(14-24)6-11-26)17-4-7-23(3)8-5-17/h12,17-18,26H,4-11,14H2,1-3H3
• InChIKey: GRXKXTNOQUKPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[3-(2-hydroxyethyl)-4-(1-methyl-4-piperidinyl)-1-piperazinyl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.921724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9401925
• LogD (pH = 7.4): -0.45994166
• Log P: 1.262513
• 摩尔折射率: 106.3266 cm^3
• 极化性: 40.24495 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.6
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4