1-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-4-yl]piperidin-3-ol

• ChemBase编号: 524091
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: c1(C(=O)N2CCC(N3CC(O)CCC3)CC2)c(c(c(cc1)C)F)F
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(c(c1F)F)C
• InChI: InChI=1S/C18H24F2N2O2/c1-12-4-5-15(17(20)16(12)19)18(24)21-9-6-13(7-10-21)22-8-2-3-14(23)11-22/h4-5,13-14,23H,2-3,6-11H2,1H3
• InChIKey: SAWGKGZGKYTUPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-4-yl]piperidin-3-ol
• 别名: 1'-(2,3-difluoro-4-methylbenzoyl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3768985
• LogD (pH = 7.4): 0.16565049
• Log P: 1.8723321
• 摩尔折射率: 89.3584 cm^3
• 极化性: 33.42726 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.38
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2