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

• ChemBase编号: 331773
• 分子式: C28H37N5O2
• 平均质量: 475.62568
• 单一同位素质量: 475.29472545
• SMILES: c1(c(n(nc1C)CC)C)CNC1CCN(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C28H37N5O2/c1-5-33-21(3)27(20(2)31-33)19-29-23-14-16-32(17-15-23)25-10-8-24(9-11-25)30-28(34)18-22-6-12-26(35-4)13-7-22/h6-13,23,29H,5,14-19H2,1-4H3,(H,30,34)
• InChIKey: AOKMXCOIXQZIQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.493005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34534875
• LogD (pH = 7.4): 1.6293772
• Log P: 3.4794993
• 摩尔折射率: 154.6969 cm^3
• 极化性: 53.832474 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.25
• LOG S: -6.82
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7