N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 616464
• 分子式: C22H31FN4O2
• 平均质量: 402.5055432
• 单一同位素质量: 402.24310447
• SMILES: c1(nn(c(c1)C)C)C(=O)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1nn(c(c1)C)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H31FN4O2/c1-17-14-21(24-25(17)2)22(28)27(12-13-29-3)15-18-8-10-26(11-9-18)16-19-6-4-5-7-20(19)23/h4-7,14,18H,8-13,15-16H2,1-3H3
• InChIKey: RSGOEFIYSCUBRZ-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)-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-1,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.44
• LOG S: -3.43
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.10235681
• LogD (pH = 7.4): 1.8689452
• Log P: 2.5921164
• 摩尔折射率: 124.7525 cm^3
• 极化性: 42.67043 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
• 质子受体: 4
• 质子供体: 0