[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 542352
• 分子式: C21H22F3N3O2
• 平均质量: 405.4134896
• 单一同位素质量: 405.16641162
• SMILES: c12c(non1)ccc(c2)CN1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc2c(c1)non2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H22F3N3O2/c22-21(23,24)17-3-1-2-15(10-17)12-20(14-28)6-8-27(9-7-20)13-16-4-5-18-19(11-16)26-29-25-18/h1-5,10-11,28H,6-9,12-14H2
• InChIKey: ZOAUMHPWSHGDOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9752792
• LogD (pH = 7.4): 2.7205145
• Log P: 3.8775475
• 摩尔折射率: 104.2876 cm^3
• 极化性: 39.620018 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -3.71
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5