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

• ChemBase编号: 439264
• 分子式: C28H32FN3O
• 平均质量: 445.5715832
• 单一同位素质量: 445.25294088
• SMILES: C(=O)(N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)Cc1ccccc1F
• InChI: InChI=1S/C28H32FN3O/c1-22-7-2-3-10-26(22)21-31-15-12-23(13-16-31)19-32(20-24-8-6-14-30-18-24)28(33)17-25-9-4-5-11-27(25)29/h2-11,14,18,23H,12-13,15-17,19-21H2,1H3
• InChIKey: DCFGKLABANBQDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2-fluorophenyl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(2-fluorophenyl)-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2614793
• LogD (pH = 7.4): 2.8169973
• Log P: 4.626208
• 摩尔折射率: 131.5762 cm^3
• 极化性: 50.453503 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.45
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8