1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 735466
• 分子式: C17H26F2N4O3
• 平均质量: 372.4101464
• 单一同位素质量: 372.19729715
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C17H26F2N4O3/c1-16(2)11-22(14(24)13-3-5-23(20-13)15(18)19)6-4-17(16,25)12-21-7-9-26-10-8-21/h3,5,15,25H,4,6-12H2,1-2H3
• InChIKey: WZBHTUBFPIJKIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[1-(difluoromethyl)pyrazole-3-carbonyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• 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: 13.928125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2216982
• LogD (pH = 7.4): 0.5017523
• Log P: 1.0253544
• 摩尔折射率: 102.9369 cm^3
• 极化性: 34.902576 Å^3

Provided by Chembridge

• 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
• Log P: -0.69
• LOG S: -2.64