3,5-difluoro-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 664455
• 分子式: C27H29F2N3O
• 平均质量: 449.5354664
• 单一同位素质量: 449.227869
• SMILES: C(=O)(N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H29F2N3O/c1-20-5-2-3-7-23(20)19-31-11-8-21(9-12-31)17-32(18-22-6-4-10-30-16-22)27(33)24-13-25(28)15-26(29)14-24/h2-7,10,13-16,21H,8-9,11-12,17-19H2,1H3
• InChIKey: ZDZKMJDAVREGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 3,5-difluoro-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 3,5-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: 48.043274 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: -5.01
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7