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

• ChemBase编号: 764786
• 分子式: C23H33ClN4O2
• 平均质量: 432.98672
• 单一同位素质量: 432.229204
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)Cc1n[nH]c(c1)CC(C)C)Cl
• InChI: InChI=1S/C23H33ClN4O2/c1-16(2)11-19-13-20(27-26-19)15-28-10-4-5-17(14-28)6-9-23(29)25-21-12-18(24)7-8-22(21)30-3/h7-8,12-13,16-17H,4-6,9-11,14-15H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: YSUDIRJMLMCPPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.298635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.400282
• LogD (pH = 7.4): 4.0487885
• Log P: 4.41888
• 摩尔折射率: 123.6155 cm^3
• 极化性: 46.964813 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 4.38
• LOG S: -5.69
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7