4-(piperidin-4-ylmethyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 652044
• 分子式: C18H25F3N2O
• 平均质量: 342.3991096
• 单一同位素质量: 342.19189809
• SMILES: C(c1cc(CC2OCCN(C2)CC2CCNCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CC1OCCN(C1)CC1CCNCC1)(F)F
• InChI: InChI=1S/C18H25F3N2O/c19-18(20,21)16-3-1-2-15(10-16)11-17-13-23(8-9-24-17)12-14-4-6-22-7-5-14/h1-3,10,14,17,22H,4-9,11-13H2
• InChIKey: POHBJJKMJVODQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-4-ylmethyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-(piperidin-4-ylmethyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-(4-piperidinylmethyl)-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 极化性: 33.77849 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.931372
• LogD (pH = 7.4): -0.7014472
• Log P: 3.0267777
• 摩尔折射率: 89.0485 cm^3

Provided by Chembridge

• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.12