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

• ChemBase编号: 519078
• 分子式: C22H31ClN4O2
• 平均质量: 418.96014
• 单一同位素质量: 418.21355393
• SMILES: c1(c(nn(c1)CC)C)CN1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)Cc1cn(nc1C)CC)Cl
• InChI: InChI=1S/C22H31ClN4O2/c1-4-27-15-18(16(2)25-27)14-26-11-5-6-17(13-26)7-10-22(28)24-20-12-19(23)8-9-21(20)29-3/h8-9,12,15,17H,4-7,10-11,13-14H2,1-3H3,(H,24,28)
• InChIKey: WPCFLEXUFPRHNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.302526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6317911
• LogD (pH = 7.4): 2.3855014
• Log P: 3.4955907
• 摩尔折射率: 129.8705 cm^3
• 极化性: 45.044094 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: 3.41
• LOG S: -4.86
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6