6-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 435291
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(c2nc(C#N)ccc2)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C18H26N4O2/c1-17(2)13-22(16-5-3-4-15(12-19)20-16)7-6-18(17,23)14-21-8-10-24-11-9-21/h3-5,23H,6-11,13-14H2,1-2H3
• InChIKey: GNUGALLMWFMTCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.928288
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.72139424
• LogD (pH = 7.4): 1.0389266
• Log P: 1.7136688
• 摩尔折射率: 93.4596 cm^3
• 极化性: 35.890854 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.96
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3