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

• ChemBase编号: 861594
• 分子式: C21H29ClN4O3
• 平均质量: 420.93296
• 单一同位素质量: 420.19281849
• SMILES: c1(cn(nc1)CC)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C21H29ClN4O3/c1-3-26-15-16(13-24-26)14-25-9-6-18(7-10-25)29-20-5-4-17(12-19(20)22)21(27)23-8-11-28-2/h4-5,12-13,15,18H,3,6-11,14H2,1-2H3,(H,23,27)
• InChIKey: GPSFYRCPKISJRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6598425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1264855
• LogD (pH = 7.4): 1.5558419
• Log P: 1.9829073
• 摩尔折射率: 126.0603 cm^3
• 极化性: 43.819412 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: 2.23
• LOG S: -4.78
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7