2-ethyl-4-{[2-(3-fluorophenyl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 711935
• 分子式: C18H22FN3
• 平均质量: 299.3857832
• 单一同位素质量: 299.17977594
• SMILES: N1(C(c2cc(F)ccc2)CCCC1)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C18H22FN3/c1-2-18-20-10-9-16(21-18)13-22-11-4-3-8-17(22)14-6-5-7-15(19)12-14/h5-7,9-10,12,17H,2-4,8,11,13H2,1H3
• InChIKey: LSLGCNCCHTXPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[2-(3-fluorophenyl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{[2-(3-fluorophenyl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-4-{[2-(3-fluorophenyl)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7443264
• LogD (pH = 7.4): 3.9344819
• Log P: 4.0236187
• 摩尔折射率: 86.6353 cm^3
• 极化性: 33.22803 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.51
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4