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

• ChemBase编号: 757983
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1cc(OC2CCN(C(=O)C)CC2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C23H32N4O4/c1-15-12-17(3)27(25-15)14-16(2)24-23(29)19-6-7-21(30-5)22(13-19)31-20-8-10-26(11-9-20)18(4)28/h6-7,12-13,16,20H,8-11,14H2,1-5H3,(H,24,29)
• InChIKey: UDDGDFRIQYMUSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.788418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9600453
• LogD (pH = 7.4): 0.96297014
• Log P: 0.96300757
• 摩尔折射率: 129.8342 cm^3
• 极化性: 45.204308 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: 0.61
• LOG S: -4.62
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6