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

• ChemBase编号: 786524
• 分子式: C19H28F2N4O2
• 平均质量: 382.4480264
• 单一同位素质量: 382.2180326
• SMILES: C(=O)(N1CCN(C2CCN(CC2)C)CC1)Nc1c(cc(OC(F)F)cc1)C
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)Nc1ccc(cc1C)OC(F)F
• InChI: InChI=1S/C19H28F2N4O2/c1-14-13-16(27-18(20)21)3-4-17(14)22-19(26)25-11-9-24(10-12-25)15-5-7-23(2)8-6-15/h3-4,13,15,18H,5-12H2,1-2H3,(H,22,26)
• InChIKey: JYCKWJNTRVGPPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.033051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.476355
• LogD (pH = 7.4): 0.74071944
• Log P: 2.4811969
• 摩尔折射率: 102.4056 cm^3
• 极化性: 38.25538 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 1.88
• LOG S: -3.59
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4