N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 342272
• 分子式: C25H32FN3O2
• 平均质量: 425.5388832
• 单一同位素质量: 425.2478555
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)Cc1cccnc1
• InChI: InChI=1S/C25H32FN3O2/c26-24-8-2-1-6-22(24)18-28-12-9-20(10-13-28)17-29(19-23-7-4-14-31-23)25(30)15-21-5-3-11-27-16-21/h1-3,5-6,8,11,16,20,23H,4,7,9-10,12-15,17-19H2
• InChIKey: UQOBECXVFLYRMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-(pyridin-3-yl)acetamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-(3-pyridinyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23611234
• LogD (pH = 7.4): 2.0825841
• Log P: 2.8069022
• 摩尔折射率: 120.1771 cm^3
• 极化性: 46.421432 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.29
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8