4-(1-{1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}ethyl)morpholine

• ChemBase编号: 752460
• 分子式: C17H25F3N4O2
• 平均质量: 374.4012096
• 单一同位素质量: 374.19296072
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C17H25F3N4O2/c1-12(23-7-9-26-10-8-23)13-3-5-24(6-4-13)16(25)14-11-15(17(18,19)20)21-22(14)2/h11-13H,3-10H2,1-2H3
• InChIKey: ZZPNFXGZMWTTOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}ethyl)morpholine
• IUPAC传统名: 4-(1-{1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl}ethyl)morpholine
• 别名: 4-[1-(1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0242479
• LogD (pH = 7.4): 0.749162
• Log P: 1.5682796
• 摩尔折射率: 103.0748 cm^3
• 极化性: 33.96604 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.41
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4