N-[(3-fluorophenyl)methyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 594985
• 分子式: C25H32FN3O2
• 平均质量: 425.5388832
• 单一同位素质量: 425.2478555
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCc3cc(F)ccc3)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C25H32FN3O2/c1-28-12-8-22(9-13-28)29-14-10-23(11-15-29)31-24-7-3-5-20(17-24)25(30)27-18-19-4-2-6-21(26)16-19/h2-7,16-17,22-23H,8-15,18H2,1H3,(H,27,30)
• InChIKey: CFSNIRJFSYQSSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• 别名: N-(3-fluorobenzyl)-3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.541179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1690376
• LogD (pH = 7.4): 0.3928881
• Log P: 2.8106782
• 摩尔折射率: 122.2275 cm^3
• 极化性: 46.77107 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.62
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6