3-fluoro-4-methoxy-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide

• ChemBase编号: 827174
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C19H28FN3O2/c1-22-10-7-16(8-11-22)23-9-3-4-15(13-23)21-19(24)14-5-6-18(25-2)17(20)12-14/h5-6,12,15-16H,3-4,7-11,13H2,1-2H3,(H,21,24)
• InChIKey: XHGBMPPQHDIKKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-methoxy-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• IUPAC传统名: 3-fluoro-4-methoxy-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• 别名: 3-fluoro-4-methoxy-N-(1'-methyl-1,4'-bipiperidin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.54574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.143985
• LogD (pH = 7.4): -0.4829501
• Log P: 1.5436081
• 摩尔折射率: 97.3941 cm^3
• 极化性: 37.196514 Å^3
• 极化表面积: 44.81 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: 1.79
• LOG S: -2.45
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3