N-(5-chloro-2-methoxyphenyl)-3-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 622727
• 分子式: C21H29ClN4O2
• 平均质量: 404.93356
• 单一同位素质量: 404.19790387
• SMILES: c1(cn(nc1)CC)CN1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)Cc1cnn(c1)CC)Cl
• InChI: InChI=1S/C21H29ClN4O2/c1-3-26-15-17(12-23-26)14-25-10-4-5-16(13-25)6-9-21(27)24-19-11-18(22)7-8-20(19)28-2/h7-8,11-12,15-16H,3-6,9-10,13-14H2,1-2H3,(H,24,27)
• InChIKey: DVQXVRNSCMEVPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-{1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.302503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6561992
• LogD (pH = 7.4): 2.428516
• Log P: 3.3642204
• 摩尔折射率: 125.279 cm^3
• 极化性: 43.284645 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.47
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6