2,4-difluoro-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 548211
• 分子式: C27H29F2N3O
• 平均质量: 449.5354664
• 单一同位素质量: 449.227869
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H29F2N3O/c1-20-5-2-3-7-23(20)19-31-13-10-21(11-14-31)17-32(18-22-6-4-12-30-16-22)27(33)25-9-8-24(28)15-26(25)29/h2-9,12,15-16,21H,10-11,13-14,17-19H2,1H3
• InChIKey: QUDXVVLKPPWCMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4240266
• LogD (pH = 7.4): 2.9795341
• Log P: 4.788744
• 摩尔折射率: 127.7412 cm^3
• 极化性: 48.044018 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.6
• LOG S: -4.9
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7