6-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 663019
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(c2nc(C#N)ccc2)CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)c1cccc(n1)C#N
• InChI: InChI=1S/C19H23N5O/c1-15-4-2-6-17(21-15)13-23-9-10-24(14-18(23)8-11-25)19-7-3-5-16(12-20)22-19/h2-7,18,25H,8-11,13-14H2,1H3
• InChIKey: TYAXUVFRVPYRMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]pyridine-2-carbonitrile
• 别名: 6-{3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5406803
• LogD (pH = 7.4): 1.6287823
• Log P: 1.6964084
• 摩尔折射率: 97.3958 cm^3
• 极化性: 37.172195 Å^3
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -0.11
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 5