2-{6-hydroxy-4-[2-(morpholin-4-yl)acetyl]-1,4-diazepan-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 727557
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1(c2c(C#N)cccn2)CC(CN(C(=O)CN2CCOCC2)CC1)O
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC(C1)O)C(=O)CN1CCOCC1
• InChI: InChI=1S/C17H23N5O3/c18-10-14-2-1-3-19-17(14)22-5-4-21(11-15(23)12-22)16(24)13-20-6-8-25-9-7-20/h1-3,15,23H,4-9,11-13H2
• InChIKey: QMXOKCIEORYDOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-hydroxy-4-[2-(morpholin-4-yl)acetyl]-1,4-diazepan-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{6-hydroxy-4-[2-(morpholin-4-yl)acetyl]-1,4-diazepan-1-yl}pyridine-3-carbonitrile
• 别名: 2-[6-hydroxy-4-(morpholin-4-ylacetyl)-1,4-diazepan-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.48053
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8448117
• LogD (pH = 7.4): -0.57396424
• Log P: -0.569152
• 摩尔折射率: 93.1521 cm^3
• 极化性: 35.29925 Å^3
• 极化表面积: 92.93 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: 6
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.52
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3