[3-(3-methoxypropyl)-1-(2,3,6-trifluorobenzoyl)piperidin-3-yl]methanol

• ChemBase编号: 548759
• 分子式: C17H22F3NO3
• 平均质量: 345.3566896
• 单一同位素质量: 345.15517823
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCCOC)c(c(ccc1F)F)F
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C17H22F3NO3/c1-24-9-3-7-17(11-22)6-2-8-21(10-17)16(23)14-12(18)4-5-13(19)15(14)20/h4-5,22H,2-3,6-11H2,1H3
• InChIKey: SMMAKSGHPIUIEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-methoxypropyl)-1-(2,3,6-trifluorobenzoyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-methoxypropyl)-1-(2,3,6-trifluorobenzoyl)piperidin-3-yl]methanol
• 别名: [3-(3-methoxypropyl)-1-(2,3,6-trifluorobenzoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.107498
• LogD (pH = 7.4): 2.107498
• Log P: 2.107498
• 摩尔折射率: 84.2473 cm^3
• 极化性: 31.386457 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.01
• LOG S: -1.71
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6