3-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-methoxybenzamide

• ChemBase编号: 633300
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: n1(nc(cc1C)C)CCNC(=O)c1cc(OC2CCN(C(=O)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C22H30N4O4/c1-15-13-16(2)26(24-15)12-9-23-22(28)18-5-6-20(29-4)21(14-18)30-19-7-10-25(11-8-19)17(3)27/h5-6,13-14,19H,7-12H2,1-4H3,(H,23,28)
• InChIKey: IRAKXUIOSBZEPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-methoxybenzamide
• IUPAC传统名: 3-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-methoxybenzamide
• 别名: 3-[(1-acetyl-4-piperidinyl)oxy]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.687714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5434528
• LogD (pH = 7.4): 0.5463949
• Log P: 0.54643255
• 摩尔折射率: 125.4154 cm^3
• 极化性: 43.36876 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -4.71
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6