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

• ChemBase编号: 517173
• 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)Cc1ccncc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C25H32FN3O2/c26-24-6-2-1-4-22(24)18-28-13-9-21(10-14-28)17-29(19-23-5-3-15-31-23)25(30)16-20-7-11-27-12-8-20/h1-2,4,6-8,11-12,21,23H,3,5,9-10,13-19H2
• InChIKey: YUTCWKACSZRFLR-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-4-yl)acetamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)acetamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-(4-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): 0.20382261
• LogD (pH = 7.4): 2.0820467
• Log P: 2.8069022
• 摩尔折射率: 120.1771 cm^3
• 极化性: 46.421223 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