[3-(2-methoxyethyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 439412
• 分子式: C16H23F3N2O2
• 平均质量: 332.3612296
• 单一同位素质量: 332.17116265
• SMILES: C(c1ncc(CN2CC(CO)(CCC2)CCOC)cc1)(F)(F)F
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C16H23F3N2O2/c1-23-8-6-15(12-22)5-2-7-21(11-15)10-13-3-4-14(20-9-13)16(17,18)19/h3-4,9,22H,2,5-8,10-12H2,1H3
• InChIKey: ANSKJOSIUJJOFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-3-yl]methanol
• 别名: (3-(2-methoxyethyl)-1-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.067295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6063159
• LogD (pH = 7.4): 1.1638188
• Log P: 1.9242542
• 摩尔折射率: 82.1128 cm^3
• 极化性: 31.046299 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.52
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7