1-(2-fluoro-6-methoxybenzoyl)-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 651995
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: C(=O)(c1c(F)cccc1OC)N1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCN(CC1)C1CCN(CC1)C)F
• InChI: InChI=1S/C18H26FN3O2/c1-20-8-6-14(7-9-20)21-10-12-22(13-11-21)18(23)17-15(19)4-3-5-16(17)24-2/h3-5,14H,6-13H2,1-2H3
• InChIKey: YIVFMSXOEIFKEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-6-methoxybenzoyl)-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-(2-fluoro-6-methoxybenzoyl)-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-(2-fluoro-6-methoxybenzoyl)-4-(1-methylpiperidin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5598338
• LogD (pH = 7.4): -0.5764167
• Log P: 1.1301947
• 摩尔折射率: 93.1106 cm^3
• 极化性: 35.363674 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.41
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3