1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 339187
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: N1(CC(C(CC1)(CN1CCOCC1)O)(C)C)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: O=C(N1CCC(C(C1)(C)C)(O)CN1CCOCC1)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H32N4O3/c1-18(2)14-23(17(24)5-3-4-16-12-20-21-13-16)7-6-19(18,25)15-22-8-10-26-11-9-22/h12-13,25H,3-11,14-15H2,1-2H3,(H,20,21)
• InChIKey: OEKKUXJSLDUWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.77976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7888241
• LogD (pH = 7.4): -0.06523157
• Log P: 0.45837247
• 摩尔折射率: 101.3374 cm^3
• 极化性: 39.20678 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.7
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6