5-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 519364
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(C(=O)N2CC(C(CC2)(CN2CCOCC2)O)(C)C)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCC(C(C1)(C)C)(O)CN1CCOCC1)C
• InChI: InChI=1S/C19H28N4O3/c1-18(2)13-23(17(24)16-10-15(11-20)12-21(16)3)5-4-19(18,25)14-22-6-8-26-9-7-22/h10,12,25H,4-9,13-14H2,1-3H3
• InChIKey: ASZOSMLWSSHCIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
• 别名: 5-{[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.928125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8825091
• LogD (pH = 7.4): -0.15905882
• Log P: 0.36454326
• 摩尔折射率: 99.6512 cm^3
• 极化性: 37.97426 Å^3
• 极化表面积: 81.73 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: -0.71
• LOG S: -2.8
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3