3-(morpholin-4-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 504229
• 分子式: C20H22F3N3O3
• 平均质量: 409.4021896
• 单一同位素质量: 409.16132624
• SMILES: C(c1cc(Oc2c(CNC(=O)CCN3CCOCC3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccnc1Oc1cccc(c1)C(F)(F)F)CCN1CCOCC1
• InChI: InChI=1S/C20H22F3N3O3/c21-20(22,23)16-4-1-5-17(13-16)29-19-15(3-2-7-24-19)14-25-18(27)6-8-26-9-11-28-12-10-26/h1-5,7,13H,6,8-12,14H2,(H,25,27)
• InChIKey: SDPFQXUZPLYJBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholin-4-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 3-(morpholin-4-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide
• 别名: 3-(4-morpholinyl)-N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.6575365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8885184
• LogD (pH = 7.4): 2.3734465
• Log P: 2.5827923
• 摩尔折射率: 101.5492 cm^3
• 极化性: 38.28282 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 2.93
• LOG S: -3.47
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7