1-{4-[(3-{[1-(3-fluorobenzoyl)piperidin-4-yl]oxy}-4-methoxyphenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 429372
• 分子式: C26H32FN3O4
• 平均质量: 469.5483832
• 单一同位素质量: 469.23768474
• SMILES: C(=O)(N1CCC(Oc2c(ccc(c2)CN2CCN(C(=O)C)CC2)OC)CC1)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)c1cccc(c1)F)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C26H32FN3O4/c1-19(31)29-14-12-28(13-15-29)18-20-6-7-24(33-2)25(16-20)34-23-8-10-30(11-9-23)26(32)21-4-3-5-22(27)17-21/h3-7,16-17,23H,8-15,18H2,1-2H3
• InChIKey: NFIXCTQZDNALON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-{[1-(3-fluorobenzoyl)piperidin-4-yl]oxy}-4-methoxyphenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3-{[1-(3-fluorobenzoyl)piperidin-4-yl]oxy}-4-methoxyphenyl)methyl]piperazin-1-yl}ethanone
• 别名: 1-acetyl-4-(3-{[1-(3-fluorobenzoyl)-4-piperidinyl]oxy}-4-methoxybenzyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.996878
• LogD (pH = 7.4): 1.884855
• Log P: 1.9238908
• 摩尔折射率: 128.4576 cm^3
• 极化性: 49.006313 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.29
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5