3-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase编号: 620202
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(n(nc1)C)C)CN1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H30N4O3/c1-16-18(14-23-24(16)2)15-25-10-7-19(8-11-25)28-20-6-4-5-17(13-20)21(26)22-9-12-27-3/h4-6,13-14,19H,7-12,15H2,1-3H3,(H,22,26)
• InChIKey: DLZGLTMDKVJZOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-({1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• 别名: 3-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.56998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2211108
• LogD (pH = 7.4): 0.5400788
• Log P: 1.221616
• 摩尔折射率: 121.6566 cm^3
• 极化性: 41.82946 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.08
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7