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

• ChemBase编号: 719465
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(N2CC(N(Cc3nc(ccc3)C)CC2)CCO)c(C#N)ccc(n1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)c1nc(C)ccc1C#N
• InChI: InChI=1S/C20H25N5O/c1-15-4-3-5-18(22-15)13-24-9-10-25(14-19(24)8-11-26)20-17(12-21)7-6-16(2)23-20/h3-7,19,26H,8-11,13-14H2,1-2H3
• InChIKey: UNUBIHHNYKJPFT-UHFFFAOYSA-N

名称和登记号

名称

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

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): 0.52365327
• LogD (pH = 7.4): 1.4037234
• Log P: 1.4419283
• 摩尔折射率: 102.3593 cm^3
• 极化性: 38.933033 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: 1.21
• LOG S: -0.75
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 5