4-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 586765
• 分子式: C17H21FN4
• 平均质量: 300.3738432
• 单一同位素质量: 300.17502491
• SMILES: n1c(N2CC(CCc3cc(F)ccc3)CCC2)ccnc1N
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)c1ccnc(n1)N
• InChI: InChI=1S/C17H21FN4/c18-15-5-1-3-13(11-15)6-7-14-4-2-10-22(12-14)16-8-9-20-17(19)21-16/h1,3,5,8-9,11,14H,2,4,6-7,10,12H2,(H2,19,20,21)
• InChIKey: PYLNLQQUFSAJQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6667547
• LogD (pH = 7.4): 3.735074
• Log P: 3.9830792
• 摩尔折射率: 88.2378 cm^3
• 极化性: 32.148167 Å^3
• 极化表面积: 55.04 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: 2
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.68
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4