4-{1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 436417
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(cc(ncn1)C1CCN(CC1)CCOc1ccc(F)cc1)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C21H27FN4O/c22-18-3-5-19(6-4-18)27-14-13-25-11-7-17(8-12-25)20-15-21(24-16-23-20)26-9-1-2-10-26/h3-6,15-17H,1-2,7-14H2
• InChIKey: LRFRKGSJRTUDLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-{1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-{1-[2-(4-fluorophenoxy)ethyl]-4-piperidinyl}-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7334737
• LogD (pH = 7.4): 2.5264506
• Log P: 3.5627818
• 摩尔折射率: 106.0918 cm^3
• 极化性: 39.847977 Å^3
• 极化表面积: 41.49 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: 2.8
• LOG S: -3.28
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6