2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 842664
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(N2CC(OCc3cnccc3)CCC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCCC(C1)OCc1cccnc1)(F)F
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)7-5-15-6-9-23-17(24-15)25-10-2-4-16(12-25)26-13-14-3-1-8-22-11-14/h1,3,6,8-9,11,16H,2,4-5,7,10,12-13H2
• InChIKey: QRBFLKPTVMCZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1587832
• LogD (pH = 7.4): 3.2276428
• Log P: 3.2285912
• 摩尔折射率: 92.41 cm^3
• 极化性: 34.094776 Å^3
• 极化表面积: 51.14 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: 0
• Log P: 2.77
• LOG S: -2.94
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6