4-(4-{[(2,6-difluoro-3-methylphenyl)methyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide

• ChemBase编号: 860322
• 分子式: C22H27F2N3O
• 平均质量: 387.4660864
• 单一同位素质量: 387.21221894
• SMILES: c1(c(c(ccc1F)C)F)CNC1CCN(c2ccc(C(=O)N(C)C)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1c(F)ccc(c1F)C)N(C)C
• InChI: InChI=1S/C22H27F2N3O/c1-15-4-9-20(23)19(21(15)24)14-25-17-10-12-27(13-11-17)18-7-5-16(6-8-18)22(28)26(2)3/h4-9,17,25H,10-14H2,1-3H3
• InChIKey: BNALKIDXIXCVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(2,6-difluoro-3-methylphenyl)methyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• IUPAC传统名: 4-(4-{[(2,6-difluoro-3-methylphenyl)methyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• 别名: 4-{4-[(2,6-difluoro-3-methylbenzyl)amino]-1-piperidinyl}-N,N-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8100568
• LogD (pH = 7.4): 2.5099657
• Log P: 3.5463386
• 摩尔折射率: 109.6014 cm^3
• 极化性: 40.507915 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.08
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5