1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 705297
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(N1CCC(C(C1)(C)C)(O)CN1CCOCC1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H34N4O3/c1-15-16(2)21-24(17(15)3)12-18(25)23-7-6-20(26,19(4,5)13-23)14-22-8-10-27-11-9-22/h26H,6-14H2,1-5H3
• InChIKey: VXONIKFIFSWLSH-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]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-ol

理论计算性质

JChem

• LogD (pH = 7.4): -0.14613144
• Log P: 0.3774991
• 摩尔折射率: 116.9108 cm^3
• 极化性: 40.81241 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.928158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8718014

Provided by Chembridge

• Log P: 1.74
• LOG S: -3.45
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1