3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine

• ChemBase编号: 710447
• 分子式: C20H24F3N5O
• 平均质量: 407.4326696
• 单一同位素质量: 407.19329507
• SMILES: c1(nc(c2ccc(C(F)(F)F)cc2)cnn1)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: FC(c1ccc(cc1)c1cnnc(n1)N1CCC(CC1)CN1CCOCC1)(F)F
• InChI: InChI=1S/C20H24F3N5O/c21-20(22,23)17-3-1-16(2-4-17)18-13-24-26-19(25-18)28-7-5-15(6-8-28)14-27-9-11-29-12-10-27/h1-4,13,15H,5-12,14H2
• InChIKey: KSFUHOWFKFXSRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
• IUPAC传统名: 3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
• 别名: 3-[4-(4-morpholinylmethyl)-1-piperidinyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6072355
• LogD (pH = 7.4): 2.3666546
• Log P: 3.0366259
• 摩尔折射率: 107.0417 cm^3
• 极化性: 39.9162 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.85
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4