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

• ChemBase编号: 526353
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: c1(c(n(nc1)CC)C)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1cnn(c1C)CC
• InChI: InChI=1S/C24H36N4O3/c1-5-28-18(2)21(15-26-28)17-27-12-6-7-19(16-27)8-11-24(29)25-14-20-9-10-22(30-3)13-23(20)31-4/h9-10,13,15,19H,5-8,11-12,14,16-17H2,1-4H3,(H,25,29)
• InChIKey: SJGKQGVLANVULV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.204072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37974405
• LogD (pH = 7.4): 1.3686719
• Log P: 2.5089705
• 摩尔折射率: 135.1413 cm^3
• 极化性: 47.54638 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: 2.81
• LOG S: -4.24
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7