4-(4-methyl-1H-pyrrole-2-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 865261
• 分子式: C18H19F3N2O2
• 平均质量: 352.3508696
• 单一同位素质量: 352.13986252
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(C(F)(F)F)ccc2)[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c1-12-7-16(22-10-12)17(24)23-5-6-25-15(11-23)9-13-3-2-4-14(8-13)18(19,20)21/h2-4,7-8,10,15,22H,5-6,9,11H2,1H3
• InChIKey: XTPPNLJQKPMHPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrrole-2-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-(4-methyl-1H-pyrrole-2-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• Acid pKa: 14.734036
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5167942
• LogD (pH = 7.4): 3.5167942
• Log P: 3.5167942
• 摩尔折射率: 88.6933 cm^3
• 极化性: 32.498066 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.81
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4