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

• ChemBase编号: 601065
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(N2CC(C(CC2)(CN2CCOCC2)O)(C)C)nc(c(c(c1)C)C#N)C
• Canonical SMILES: N#Cc1c(C)cc(nc1C)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C20H30N4O2/c1-15-11-18(22-16(2)17(15)12-21)24-6-5-20(25,19(3,4)13-24)14-23-7-9-26-10-8-23/h11,25H,5-10,13-14H2,1-4H3
• InChIKey: RPUMNMLLVZBDCV-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]-2,4-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 6-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile
• 别名: 6-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,4-dimethylnicotinonitrile

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): -0.5086508
• LogD (pH = 7.4): 1.2943405
• Log P: 1.97261
• 摩尔折射率: 103.4643 cm^3
• 极化性: 39.41215 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: 2.61
• LOG S: -3.3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3