4-[3-(piperidin-4-ylmethyl)benzoyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 368468
• 分子式: C18H23F3N2O2
• 平均质量: 356.3826296
• 单一同位素质量: 356.17116265
• SMILES: N1(C(=O)c2cc(CC3CCNCC3)ccc2)CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O2/c19-18(20,21)16-12-23(8-9-25-16)17(24)15-3-1-2-14(11-15)10-13-4-6-22-7-5-13/h1-3,11,13,16,22H,4-10,12H2
• InChIKey: GFWHLSKIYDQYNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(piperidin-4-ylmethyl)benzoyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[3-(piperidin-4-ylmethyl)benzoyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[3-(4-piperidinylmethyl)benzoyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6143317
• LogD (pH = 7.4): -0.15742171
• Log P: 2.6172347
• 摩尔折射率: 89.1466 cm^3
• 极化性: 33.36507 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.26
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4