methyl[2-(piperidin-1-yl)ethyl][(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 566887
• 分子式: C19H25F3N4O
• 平均质量: 382.4232096
• 单一同位素质量: 382.1980461
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(CCN1CCCCC1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)CCN1CCCCC1
• InChI: InChI=1S/C19H25F3N4O/c1-25(10-11-26-8-3-2-4-9-26)14-18-23-17(24-27-18)13-15-6-5-7-16(12-15)19(20,21)22/h5-7,12H,2-4,8-11,13-14H2,1H3
• InChIKey: QYCTXZSVPMESPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(piperidin-1-yl)ethyl][(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl[2-(piperidin-1-yl)ethyl][(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-methyl-2-(1-piperidinyl)-N-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73002476
• LogD (pH = 7.4): 2.4498801
• Log P: 3.8846245
• 摩尔折射率: 100.0249 cm^3
• 极化性: 36.72721 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -2.73
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7