3-({1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 464934
• 分子式: C26H28FN3O3
• 平均质量: 449.5172232
• 单一同位素质量: 449.21146999
• SMILES: C(=O)(NCc1ncccc1)c1cc(OC2CCN(Cc3c(cc(cc3)OC)F)CC2)ccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C26H28FN3O3/c1-32-23-9-8-20(25(27)16-23)18-30-13-10-22(11-14-30)33-24-7-4-5-19(15-24)26(31)29-17-21-6-2-3-12-28-21/h2-9,12,15-16,22H,10-11,13-14,17-18H2,1H3,(H,29,31)
• InChIKey: FYVPNPLNLMBAES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-({1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3-{[1-(2-fluoro-4-methoxybenzyl)-4-piperidinyl]oxy}-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.435024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4042463
• LogD (pH = 7.4): 2.963195
• Log P: 3.2144735
• 摩尔折射率: 125.1731 cm^3
• 极化性: 47.982113 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: -5.22
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7