N-[4-fluoro-3-(methylcarbamoyl)phenyl]-4-(3-methoxyphenyl)piperazine-1-carboxamide

• ChemBase编号: 841907
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: C(=O)(N1CCN(c2cc(OC)ccc2)CC1)Nc1cc(C(=O)NC)c(cc1)F
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)N1CCN(CC1)c1cccc(c1)OC
• InChI: InChI=1S/C20H23FN4O3/c1-22-19(26)17-12-14(6-7-18(17)21)23-20(27)25-10-8-24(9-11-25)15-4-3-5-16(13-15)28-2/h3-7,12-13H,8-11H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: LNLDWGPMACDURG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-fluoro-3-(methylcarbamoyl)phenyl]-4-(3-methoxyphenyl)piperazine-1-carboxamide
• IUPAC传统名: N-[4-fluoro-3-(methylcarbamoyl)phenyl]-4-(3-methoxyphenyl)piperazine-1-carboxamide
• 别名: N-{4-fluoro-3-[(methylamino)carbonyl]phenyl}-4-(3-methoxyphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.718746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.12202
• LogD (pH = 7.4): 2.1223435
• Log P: 2.1223495
• 摩尔折射率: 106.5944 cm^3
• 极化性: 38.78349 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 0.73
• LOG S: -2.64
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4