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

• ChemBase编号: 485878
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1(ncc2c1cccc2)CC(=O)N1CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(N1CCC(C(C1)(C)C)(O)CN1CCOCC1)Cn1ncc2c1cccc2
• InChI: InChI=1S/C21H30N4O3/c1-20(2)15-24(8-7-21(20,27)16-23-9-11-28-12-10-23)19(26)14-25-18-6-4-3-5-17(18)13-22-25/h3-6,13,27H,7-12,14-16H2,1-2H3
• InChIKey: NFKUQTFCKZPSQT-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-(1H-indazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(indazol-1-yl)ethanone
• 别名: 1-(1H-indazol-1-ylacetyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.928158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6950395
• LogD (pH = 7.4): 0.028421795
• Log P: 0.5520241
• 摩尔折射率: 118.4561 cm^3
• 极化性: 43.007668 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.65
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4