N-(2-fluoro-4-methoxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carboxamide

• ChemBase编号: 677791
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: C(=O)(N1CCN(C2Cc3c(CC2)cccc3)CC1)Nc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26FN3O2/c1-28-19-8-9-21(20(23)15-19)24-22(27)26-12-10-25(11-13-26)18-7-6-16-4-2-3-5-17(16)14-18/h2-5,8-9,15,18H,6-7,10-14H2,1H3,(H,24,27)
• InChIKey: LCOPZGFNKKTJKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methoxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-fluoro-4-methoxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carboxamide
• 别名: N-(2-fluoro-4-methoxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.630913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5019906
• LogD (pH = 7.4): 3.2161732
• Log P: 3.7142715
• 摩尔折射率: 109.0692 cm^3
• 极化性: 40.91733 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.75
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3