[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 447247
• 分子式: C22H25F3N2O3
• 平均质量: 422.4407096
• 单一同位素质量: 422.18172733
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1noc2c1CCCC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H25F3N2O3/c23-22(24,25)17-7-3-1-5-15(17)13-21(14-28)9-11-27(12-10-21)20(29)19-16-6-2-4-8-18(16)30-26-19/h1,3,5,7,28H,2,4,6,8-14H2
• InChIKey: AZCYZQSGIKBSTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8508642
• LogD (pH = 7.4): 3.8508642
• Log P: 3.8508642
• 摩尔折射率: 107.1236 cm^3
• 极化性: 39.086613 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.34
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4