3-(4-methoxyphenyl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 664650
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C25H30N4O2/c1-28(21-9-6-15-29(18-21)16-14-19-7-4-3-5-8-19)25(30)24-17-23(26-27-24)20-10-12-22(31-2)13-11-20/h3-5,7-8,10-13,17,21H,6,9,14-16,18H2,1-2H3,(H,26,27)
• InChIKey: SMQIVJQBFNDWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-methoxyphenyl)-N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.490576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0533402
• LogD (pH = 7.4): 2.8094337
• Log P: 3.6219435
• 摩尔折射率: 124.32 cm^3
• 极化性: 48.511803 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.08
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6