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

• ChemBase编号: 386354
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(CCn2nccc2)CC)cc1)C1CC1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)CCn1cccn1
• InChI: InChI=1S/C23H30N4O3/c1-2-25(16-17-27-13-3-12-24-27)22(28)19-6-8-20(9-7-19)30-21-10-14-26(15-11-21)23(29)18-4-5-18/h3,6-9,12-13,18,21H,2,4-5,10-11,14-17H2,1H3
• InChIKey: YSXRSCAHOSYVJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7333195
• LogD (pH = 7.4): 1.7334509
• Log P: 1.7334526
• 摩尔折射率: 126.2555 cm^3
• 极化性: 43.940807 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -3.87
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7