4-{1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 385358
• 分子式: C21H25F3N4O3
• 平均质量: 438.4434096
• 单一同位素质量: 438.18787534
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N4O3/c22-21(23,24)17-5-1-3-15(11-17)12-18-25-19(31-26-18)14-27-6-2-4-16(13-27)20(29)28-7-9-30-10-8-28/h1,3,5,11,16H,2,4,6-10,12-14H2
• InChIKey: CRIJXQYTOBDCGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl}morpholine
• 别名: 4-{[1-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)-3-piperidinyl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0460291
• LogD (pH = 7.4): 2.4934442
• Log P: 2.6790547
• 摩尔折射率: 108.7818 cm^3
• 极化性: 40.20242 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.29
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5