4-({1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 522475
• 分子式: C26H28FN3O3
• 平均质量: 449.5172232
• 单一同位素质量: 449.21146999
• SMILES: c1(c(cc(cc1)OC)F)CN1CCC(Oc2ccc(C(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C26H28FN3O3/c1-32-24-10-7-20(25(27)16-24)18-30-14-11-23(12-15-30)33-22-8-5-19(6-9-22)26(31)29-17-21-4-2-3-13-28-21/h2-10,13,16,23H,11-12,14-15,17-18H2,1H3,(H,29,31)
• InChIKey: SXUZSDAEFSAPRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-({1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-{[1-(2-fluoro-4-methoxybenzyl)-4-piperidinyl]oxy}-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.896722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3821728
• LogD (pH = 7.4): 2.9530063
• Log P: 3.2144735
• 摩尔折射率: 125.1731 cm^3
• 极化性: 47.981506 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.33
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7