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

• ChemBase编号: 536492
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(CNC(=O)c2c(c(OC)ccc2)OC)CCC1
• Canonical SMILES: COc1cccc(c1OC)C(=O)NCC1CCCN(C1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C23H34N4O3/c1-6-27-17(3)20(16(2)25-27)15-26-12-8-9-18(14-26)13-24-23(28)19-10-7-11-21(29-4)22(19)30-5/h7,10-11,18H,6,8-9,12-15H2,1-5H3,(H,24,28)
• InChIKey: RMXBSCWMKVOEDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.821182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77537197
• LogD (pH = 7.4): 0.976031
• Log P: 2.101256
• 摩尔折射率: 131.1356 cm^3
• 极化性: 45.416492 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: 2.22
• LOG S: -4.35
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5