2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-(trifluoromethyl)pyridine

• ChemBase编号: 794388
• 分子式: C17H16ClF3N2O
• 平均质量: 356.7699496
• 单一同位素质量: 356.09032548
• SMILES: C(c1nc(Oc2c(cc(CN3CCCC3)cc2)Cl)ccc1)(F)(F)F
• Canonical SMILES: Clc1cc(ccc1Oc1cccc(n1)C(F)(F)F)CN1CCCC1
• InChI: InChI=1S/C17H16ClF3N2O/c18-13-10-12(11-23-8-1-2-9-23)6-7-14(13)24-16-5-3-4-15(22-16)17(19,20)21/h3-7,10H,1-2,8-9,11H2
• InChIKey: XZJSAZYOEOSWSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-(trifluoromethyl)pyridine
• 别名: 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6844742
• LogD (pH = 7.4): 4.43632
• Log P: 5.0652556
• 摩尔折射率: 86.9456 cm^3
• 极化性: 32.7304 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.47
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4