N-ethyl-5-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 397623
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(ncc(CN2CC(COc3ccc(F)cc3)CCC2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O/c1-2-21-19-22-10-16(11-23-19)13-24-9-3-4-15(12-24)14-25-18-7-5-17(20)6-8-18/h5-8,10-11,15H,2-4,9,12-14H2,1H3,(H,21,22,23)
• InChIKey: PFNWULZZCRCFSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-ethyl-5-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}methyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46100277
• LogD (pH = 7.4): 2.2045326
• Log P: 2.796575
• 摩尔折射率: 99.0732 cm^3
• 极化性: 36.973682 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.21
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7