N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3,5-dimethylbenzamide

• ChemBase编号: 787871
• 分子式: C25H33FN2O2
• 平均质量: 412.5401232
• 单一同位素质量: 412.25260653
• SMILES: C(=O)(c1cc(cc(c1)C)C)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(C)cc(c1)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H33FN2O2/c1-19-14-20(2)16-23(15-19)25(29)28(12-13-30-3)17-21-8-10-27(11-9-21)18-22-6-4-5-7-24(22)26/h4-7,14-16,21H,8-13,17-18H2,1-3H3
• InChIKey: NKHSZQYHNGBZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3,5-dimethylbenzamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3,5-dimethylbenzamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-3,5-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1159315
• LogD (pH = 7.4): 3.8825164
• Log P: 4.6056876
• 摩尔折射率: 121.1538 cm^3
• 极化性: 45.834053 Å^3
• 极化表面积: 32.78 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: 4.54
• LOG S: -4.39
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7