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

• ChemBase编号: 380046
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C25H38N4O3/c1-5-12-29-19(2)22(16-27-29)18-28-13-6-7-20(17-28)8-11-25(30)26-15-21-9-10-23(31-3)14-24(21)32-4/h9-10,14,16,20H,5-8,11-13,15,17-18H2,1-4H3,(H,26,30)
• InChIKey: NNRLVMIAMBUBEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.65

JChem

• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 15.203997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14294189
• LogD (pH = 7.4): 1.891394
• Log P: 3.031493
• 摩尔折射率: 139.6653 cm^3
• 极化性: 49.387436 Å^3
• 极化表面积: 68.62 Å^2