4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 831247
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2cn(nc2)C)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cnn(c1)C)C1CC1
• InChI: InChI=1S/C21H26N4O3/c1-24-14-15(13-23-24)12-22-20(26)16-4-6-18(7-5-16)28-19-8-10-25(11-9-19)21(27)17-2-3-17/h4-7,13-14,17,19H,2-3,8-12H2,1H3,(H,22,26)
• InChIKey: LLHCIEZJDAIJHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.926017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0756397
• LogD (pH = 7.4): 1.0757197
• Log P: 1.0757208
• 摩尔折射率: 117.1338 cm^3
• 极化性: 40.184338 Å^3

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -4.93