N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 388497
• 分子式: C21H29FN4O2
• 平均质量: 388.4789632
• 单一同位素质量: 388.22745441
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)n(ncc1)C
• Canonical SMILES: COCCN(C(=O)c1ccnn1C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H29FN4O2/c1-24-20(7-10-23-24)21(27)26(13-14-28-2)15-17-8-11-25(12-9-17)16-18-5-3-4-6-19(18)22/h3-7,10,17H,8-9,11-16H2,1-2H3
• InChIKey: LHWJMQXKWQUGSQ-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)-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2-methylpyrazole-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56306463
• LogD (pH = 7.4): 1.2035346
• Log P: 1.9267058
• 摩尔折射率: 119.8523 cm^3
• 极化性: 40.908707 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.69
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7