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

• ChemBase编号: 848555
• 分子式: C21H29FN4O2
• 平均质量: 388.4789632
• 单一同位素质量: 388.22745441
• SMILES: c1(n[nH]c(c1)C)C(=O)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1n[nH]c(c1)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H29FN4O2/c1-16-13-20(24-23-16)21(27)26(11-12-28-2)14-17-7-9-25(10-8-17)15-18-5-3-4-6-19(18)22/h3-6,13,17H,7-12,14-15H2,1-2H3,(H,23,24)
• InChIKey: BBABGUDGJGOCDE-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)-5-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-5-methyl-1H-pyrazole-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-5-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.894404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.021317124
• LogD (pH = 7.4): 1.745139
• Log P: 2.4684403
• 摩尔折射率: 109.5365 cm^3
• 极化性: 40.91298 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.6
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7