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

• ChemBase编号: 668803
• 分子式: C22H31ClN4O3
• 平均质量: 434.95954
• 单一同位素质量: 434.20846855
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C22H31ClN4O3/c1-4-27-15-18(16(2)25-27)14-26-10-7-19(8-11-26)30-21-6-5-17(13-20(21)23)22(28)24-9-12-29-3/h5-6,13,15,19H,4,7-12,14H2,1-3H3,(H,24,28)
• InChIKey: JGEMZUAHIQVRFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17882685
• LogD (pH = 7.4): 1.5557731
• Log P: 2.1142776
• 摩尔折射率: 130.6518 cm^3
• 极化性: 45.576828 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 2.45
• LOG S: -5.26
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7