2-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-3-(trifluoromethyl)pyridine

• ChemBase编号: 724876
• 分子式: C17H16ClF3N2O
• 平均质量: 356.7699496
• 单一同位素质量: 356.09032548
• SMILES: c1(c(Oc2c(c(CN3CCCC3)ccc2)Cl)nccc1)C(F)(F)F
• Canonical SMILES: Clc1c(cccc1Oc1ncccc1C(F)(F)F)CN1CCCC1
• InChI: InChI=1S/C17H16ClF3N2O/c18-15-12(11-23-9-1-2-10-23)5-3-7-14(15)24-16-13(17(19,20)21)6-4-8-22-16/h3-8H,1-2,9-11H2
• InChIKey: XDHKAMVFPHGGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-3-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-3-(trifluoromethyl)pyridine
• 别名: 2-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-3-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.453806
• LogD (pH = 7.4): 4.1716523
• Log P: 4.6794057
• 摩尔折射率: 87.3176 cm^3
• 极化性: 32.730923 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.36
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4