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

• ChemBase编号: 551286
• 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)N(Cc2[nH]ncc2)C)cc1)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)Cc1ccn[nH]1
• InChI: InChI=1S/C21H26N4O3/c1-24(14-17-8-11-22-23-17)20(26)15-4-6-18(7-5-15)28-19-9-12-25(13-10-19)21(27)16-2-3-16/h4-8,11,16,19H,2-3,9-10,12-14H2,1H3,(H,22,23)
• InChIKey: XCDJSWWGAYLRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-(2H-pyrazol-3-ylmethyl)benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.973821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0955762
• LogD (pH = 7.4): 1.095719
• Log P: 1.0957218
• 摩尔折射率: 106.692 cm^3
• 极化性: 40.26377 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 0.13
• LOG S: -4.08
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6