6-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-amine

• ChemBase编号: 713501
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(nc(nc(c1)N)C)N1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)c1cc(N)nc(n1)C
• InChI: InChI=1S/C17H21FN4O/c1-12-20-16(19)9-17(21-12)22-7-3-4-13(10-22)11-23-15-6-2-5-14(18)8-15/h2,5-6,8-9,13H,3-4,7,10-11H2,1H3,(H2,19,20,21)
• InChIKey: YFZANTBWMHEVQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 6-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-amine
• 别名: 6-{3-[(3-fluorophenoxy)methyl]piperidin-1-yl}-2-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.137612
• LogD (pH = 7.4): 2.5351706
• Log P: 3.481676
• 摩尔折射率: 90.0225 cm^3
• 极化性: 32.840683 Å^3
• 极化表面积: 64.27 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: 1
• Log P: 3.06
• LOG S: -4.04
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4