4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 427167
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H28N4O3/c1-14-20(15(2)25-24-14)13-23-21(27)16-5-7-18(8-6-16)29-19-9-11-26(12-10-19)22(28)17-3-4-17/h5-8,17,19H,3-4,9-13H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: SGTSXPVQQVRODT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.686315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2801486
• LogD (pH = 7.4): 1.2829405
• Log P: 1.2829762
• 摩尔折射率: 111.659 cm^3
• 极化性: 41.94431 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -5.2
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6