2-hydroxy-N-{2-[4-(pyridin-4-ylmethyl)morpholin-2-yl]ethyl}pyridine-3-carboxamide

• ChemBase编号: 845980
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)NCCC2OCCN(Cc3ccncc3)C2)c(nccc1)O
• Canonical SMILES: O=C(c1cccnc1O)NCCC1OCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C18H22N4O3/c23-17-16(2-1-6-20-17)18(24)21-9-5-15-13-22(10-11-25-15)12-14-3-7-19-8-4-14/h1-4,6-8,15H,5,9-13H2,(H,20,23)(H,21,24)
• InChIKey: PZCYUMXWHHZBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{2-[4-(pyridin-4-ylmethyl)morpholin-2-yl]ethyl}pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-{2-[4-(pyridin-4-ylmethyl)morpholin-2-yl]ethyl}pyridine-3-carboxamide
• 别名: 2-hydroxy-N-{2-[4-(pyridin-4-ylmethyl)morpholin-2-yl]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 10.036503
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.02716516
• LogD (pH = 7.4): 1.1268022
• Log P: 1.1974535
• 摩尔折射率: 94.2555 cm^3
• 极化性: 35.964092 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.4
• LOG S: -1.36
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6