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

• ChemBase编号: 599883
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CCOC)n(ncc1)C
• Canonical SMILES: COCCN(C(=O)c1ccnn1C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H32N4O3/c1-24-20(8-11-23-24)22(27)26(14-15-28-2)16-18-9-12-25(13-10-18)17-19-6-4-5-7-21(19)29-3/h4-8,11,18H,9-10,12-17H2,1-3H3
• InChIKey: YGGUNGWHOFWLNV-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)-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-methylpyrazole-3-carboxamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1673864
• LogD (pH = 7.4): 0.5973792
• Log P: 1.6263326
• 摩尔折射率: 126.0991 cm^3
• 极化性: 43.755863 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.09
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7