{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-ethylpiperidin-3-yl}methanol

• ChemBase编号: 662410
• 分子式: C14H18ClF3N2O
• 平均质量: 322.7537296
• 单一同位素质量: 322.10597555
• SMILES: c1(N2CC(CO)(CCC2)CC)ncc(C(F)(F)F)cc1Cl
• Canonical SMILES: CCC1(CO)CCCN(C1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H18ClF3N2O/c1-2-13(9-21)4-3-5-20(8-13)12-11(15)6-10(7-19-12)14(16,17)18/h6-7,21H,2-5,8-9H2,1H3
• InChIKey: WBLKHMSAHXCCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-ethylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-ethylpiperidin-3-yl}methanol
• 别名: {1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-ethyl-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.0709915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.692535
• LogD (pH = 7.4): 3.6970475
• Log P: 3.6971052
• 摩尔折射率: 76.8091 cm^3
• 极化性: 28.288752 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.89
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4