[1-(2,3-difluoro-4-methoxybenzoyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase编号: 487144
• 分子式: C19H25F2NO3
• 平均质量: 353.4035064
• 单一同位素质量: 353.18025011
• SMILES: c1(C(=O)N2CC(CC=C(C)C)(CO)CCC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(c(c1F)F)OC)CC=C(C)C
• InChI: InChI=1S/C19H25F2NO3/c1-13(2)7-9-19(12-23)8-4-10-22(11-19)18(24)14-5-6-15(25-3)17(21)16(14)20/h5-7,23H,4,8-12H2,1-3H3
• InChIKey: NLTBRMLFZLAPMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-difluoro-4-methoxybenzoyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(2,3-difluoro-4-methoxybenzoyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• 别名: [1-(2,3-difluoro-4-methoxybenzoyl)-3-(3-methyl-2-buten-1-yl)-3-piperidinyl]methanol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.926685
• LogD (pH = 7.4): 2.926685
• Log P: 2.926685
• 摩尔折射率: 93.8138 cm^3
• 极化性: 34.9812 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.060649
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.84
• LOG S: -4.2
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3