N-[4-(difluoromethoxy)-2-methylphenyl]-4-(pyridin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 750457
• 分子式: C18H20F2N4O2
• 平均质量: 362.3738064
• 单一同位素质量: 362.15543234
• SMILES: C(=O)(N1CCN(CC1)c1cnccc1)Nc1c(cc(OC(F)F)cc1)C
• Canonical SMILES: FC(Oc1ccc(c(c1)C)NC(=O)N1CCN(CC1)c1cccnc1)F
• InChI: InChI=1S/C18H20F2N4O2/c1-13-11-15(26-17(19)20)4-5-16(13)22-18(25)24-9-7-23(8-10-24)14-3-2-6-21-12-14/h2-6,11-12,17H,7-10H2,1H3,(H,22,25)
• InChIKey: YRMKUCZPZOEPEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(difluoromethoxy)-2-methylphenyl]-4-(pyridin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[4-(difluoromethoxy)-2-methylphenyl]-4-(pyridin-3-yl)piperazine-1-carboxamide
• 别名: N-[4-(difluoromethoxy)-2-methylphenyl]-4-pyridin-3-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.03286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.840065
• LogD (pH = 7.4): 3.1221213
• Log P: 3.1278386
• 摩尔折射率: 95.2961 cm^3
• 极化性: 34.759087 Å^3
• 极化表面积: 57.7 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: 1.53
• LOG S: -3.15
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4