2-(4-methoxyphenyl)-N-({1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 318619
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1(C(=O)CCn2nc(cc2)C)CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C22H30N4O3/c1-17-9-12-26(24-17)13-10-22(28)25-11-3-4-19(16-25)15-23-21(27)14-18-5-7-20(29-2)8-6-18/h5-9,12,19H,3-4,10-11,13-16H2,1-2H3,(H,23,27)
• InChIKey: QMPSZZOOEXETSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-({1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-({1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-(4-methoxyphenyl)-N-({1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.382109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.095657
• LogD (pH = 7.4): 1.0967184
• Log P: 1.096732
• 摩尔折射率: 122.6824 cm^3
• 极化性: 42.96085 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -4.38
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7