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

• ChemBase编号: 561727
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(c(nn(c1)CC)C)CN1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C22H32N4O3/c1-5-26-15-19(16(2)24-26)14-25-8-6-7-17(13-25)12-23-22(27)18-9-20(28-3)11-21(10-18)29-4/h9-11,15,17H,5-8,12-14H2,1-4H3,(H,23,27)
• InChIKey: JDNIMUNDTOMDPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.219595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8016744
• LogD (pH = 7.4): 0.97099227
• Log P: 1.9016945
• 摩尔折射率: 125.9859 cm^3
• 极化性: 43.651417 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.43
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5