4-({[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}amino)-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 826257
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(c2c(CNc3c(c(ncc3)OC)C#N)cccn2)CC(O)CCC1
• Canonical SMILES: N#Cc1c(ccnc1OC)NCc1cccnc1N1CCCC(C1)O
• InChI: InChI=1S/C18H21N5O2/c1-25-18-15(10-19)16(6-8-21-18)22-11-13-4-2-7-20-17(13)23-9-3-5-14(24)12-23/h2,4,6-8,14,24H,3,5,9,11-12H2,1H3,(H,21,22)
• InChIKey: ZIBOEIZPHVFTEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}amino)-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-({[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}amino)-2-methoxypyridine-3-carbonitrile
• 别名: 4-({[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}amino)-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.869815
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8233181
• LogD (pH = 7.4): 1.4829156
• Log P: 1.5059986
• 摩尔折射率: 97.2945 cm^3
• 极化性: 35.70868 Å^3
• 极化表面积: 94.3 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: 2
• Log P: 1.53
• LOG S: -3.25
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5