1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase编号: 513699
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: N1(C(=O)CCc2n(ncc2)C)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(N1CCC(C(C1)(C)C)(O)CN1CCOCC1)CCc1ccnn1C
• InChI: InChI=1S/C19H32N4O3/c1-18(2)14-23(17(24)5-4-16-6-8-20-21(16)3)9-7-19(18,25)15-22-10-12-26-13-11-22/h6,8,25H,4-5,7,9-15H2,1-3H3
• InChIKey: CBGYSGCCCVNEAH-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]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: 3,3-dimethyl-1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.92816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3455985
• LogD (pH = 7.4): -0.62203014
• Log P: -0.09842647
• 摩尔折射率: 111.9839 cm^3
• 极化性: 39.128002 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.23
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5