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

• ChemBase编号: 518736
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(n[nH]c(c1)C)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1n[nH]c(c1)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H32N4O3/c1-17-14-20(24-23-17)22(27)26(12-13-28-2)15-18-8-10-25(11-9-18)16-19-6-4-5-7-21(19)29-3/h4-7,14,18H,8-13,15-16H2,1-3H3,(H,23,24)
• InChIKey: HMMPLOAKJGRWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-5-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-5-methyl-1H-pyrazole-3-carboxamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-5-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.895159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6256336
• LogD (pH = 7.4): 1.138991
• Log P: 2.1680672
• 摩尔折射率: 115.7833 cm^3
• 极化性: 43.7602 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.27
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7