3-chloro-2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine

• ChemBase编号: 322371
• 分子式: C18H18ClF3N2O2
• 平均质量: 386.7959296
• 单一同位素质量: 386.10089017
• SMILES: C(c1cc(c(nc1)Oc1c(ccc(c1)CN1CCCC1)OC)Cl)(F)(F)F
• Canonical SMILES: COc1ccc(cc1Oc1ncc(cc1Cl)C(F)(F)F)CN1CCCC1
• InChI: InChI=1S/C18H18ClF3N2O2/c1-25-15-5-4-12(11-24-6-2-3-7-24)8-16(15)26-17-14(19)9-13(10-23-17)18(20,21)22/h4-5,8-10H,2-3,6-7,11H2,1H3
• InChIKey: QQTLWBQTDORHBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
• IUPAC传统名: 3-chloro-2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
• 别名: 3-chloro-2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7764349
• LogD (pH = 7.4): 3.546217
• Log P: 4.521734
• 摩尔折射率: 93.7808 cm^3
• 极化性: 35.30339 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.15
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5