N-[(2,4-dimethoxyphenyl)methyl]-3-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 330323
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: n1(ncc(c1)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)C(C)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C24H36N4O3/c1-18(2)28-17-20(13-26-28)16-27-11-5-6-19(15-27)7-10-24(29)25-14-21-8-9-22(30-3)12-23(21)31-4/h8-9,12-13,17-19H,5-7,10-11,14-16H2,1-4H3,(H,25,29)
• InChIKey: JRPGMYWOUJBBCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.265456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07287211
• LogD (pH = 7.4): 1.8469343
• Log P: 2.725984
• 摩尔折射率: 134.4104 cm^3
• 极化性: 47.624786 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.32
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7