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

• ChemBase编号: 594155
• 分子式: C26H32F2N2O2
• 平均质量: 442.5412864
• 单一同位素质量: 442.24318471
• SMILES: N(C(=O)c1cc(c(cc1)F)F)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H32F2N2O2/c1-19-5-2-3-6-22(19)17-29-12-10-20(11-13-29)16-30(18-23-7-4-14-32-23)26(31)21-8-9-24(27)25(28)15-21/h2-3,5-6,8-9,15,20,23H,4,7,10-14,16-18H2,1H3
• InChIKey: NACHGHPODAMULX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4080783
• LogD (pH = 7.4): 2.8923318
• Log P: 4.7005324
• 摩尔折射率: 123.5402 cm^3
• 极化性: 46.69373 Å^3
• 极化表面积: 32.78 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: 4.71
• LOG S: -4.81
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7