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

• ChemBase编号: 438720
• 分子式: C23H26F3NO2
• 平均质量: 405.4532496
• 单一同位素质量: 405.19156374
• SMILES: C(c1c(CC2(CCN(Cc3cc4c(OCC4)cc3)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc2c(c1)CCO2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H26F3NO2/c24-23(25,26)20-4-2-1-3-19(20)14-22(16-28)8-10-27(11-9-22)15-17-5-6-21-18(13-17)7-12-29-21/h1-6,13,28H,7-12,14-16H2
• InChIKey: WOKMRLYMNLLOEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4261918
• LogD (pH = 7.4): 3.1476495
• Log P: 4.4097424
• 摩尔折射率: 107.9836 cm^3
• 极化性: 40.50674 Å^3
• 极化表面积: 32.7 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: 4.58
• LOG S: -4.09
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5