1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 558276
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: n1c([nH]nc1C)SCC(=O)N1CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(N1CCC(C(C1)(C)C)(O)CN1CCOCC1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H29N5O3S/c1-13-18-15(20-19-13)26-10-14(23)22-5-4-17(24,16(2,3)11-22)12-21-6-8-25-9-7-21/h24H,4-12H2,1-3H3,(H,18,19,20)
• InChIKey: FNMNLILYIZZIBP-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-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 3,3-dimethyl-1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.41892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0281243
• LogD (pH = 7.4): -0.34640455
• Log P: -0.14211544
• 摩尔折射率: 103.0907 cm^3
• 极化性: 39.514965 Å^3
• 极化表面积: 94.58 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: 6
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.64
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 5