3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase编号: 493413
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCCn3nccc3)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCCn1cccn1)C1CC1
• InChI: InChI=1S/C21H26N4O3/c26-20(22-10-14-25-11-2-9-23-25)17-3-1-4-19(15-17)28-18-7-12-24(13-8-18)21(27)16-5-6-16/h1-4,9,11,15-16,18H,5-8,10,12-14H2,(H,22,26)
• InChIKey: YTBYPBNVICIUSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.57902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1528355
• LogD (pH = 7.4): 1.1529669
• Log P: 1.1529685
• 摩尔折射率: 116.6102 cm^3
• 极化性: 40.267014 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -4.62
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7